GENERAL INFO

Title: /PBE0/optimizations pentazine_optT1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/89
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pires-Valverde, Danillo
Formula: C8H5N5
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE TDA-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -581.162334058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8553 0.0000 -0.0003 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7872 -73.7425 -73.9315 0.0000 0.0005 0.0002

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -581.162334058 Eh
Zero-point correction 0.125719 Eh
Thermal correction to Energy 0.134210 Eh
Thermal correction to Enthalpy 0.135154 Eh
Thermal correction to Gibbs Free Energy 0.091871 Eh
Sum of electronic and zero-point Energies -580.966636 Eh
Sum of electronic and thermal Energies -580.958145 Eh
Sum of electronic and thermal Enthalpies -580.957201 Eh
Sum of electronic and thermal Free Energies -581.000485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8554 0.0000 -0.0003 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7871 -73.7424 -73.9315 0.0000 0.0005 0.0002

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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