GENERAL INFO

Title: /PBE0/optimizations pentazine_optS1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/90
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: -581.161447580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7504 0.0000 0.0002 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8134 -73.6643 -73.9449 0.0000 0.0007 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -581.161447580 Eh
Zero-point correction 0.127409 Eh
Thermal correction to Energy 0.135995 Eh
Thermal correction to Enthalpy 0.136939 Eh
Thermal correction to Gibbs Free Energy 0.092690 Eh
Sum of electronic and zero-point Energies -580.954144 Eh
Sum of electronic and thermal Energies -580.945559 Eh
Sum of electronic and thermal Enthalpies -580.944615 Eh
Sum of electronic and thermal Free Energies -580.988863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7505 0.0000 0.0002 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8135 -73.6643 -73.9449 0.0000 0.0007 -0.0000

Final Excitation Energies

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

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