GENERAL INFO

Title: 000276693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -603.126859902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3453 2.9889 -0.0852 5.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4620 -81.4153 -74.2893 1.3997 0.1469 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -603.126860024 Eh
Zero-point correction 0.160216 Eh
Thermal correction to Energy 0.169129 Eh
Thermal correction to Enthalpy 0.170074 Eh
Thermal correction to Gibbs Free Energy 0.125767 Eh
Sum of electronic and zero-point Energies -602.966644 Eh
Sum of electronic and thermal Energies -602.957731 Eh
Sum of electronic and thermal Enthalpies -602.956786 Eh
Sum of electronic and thermal Free Energies -603.001093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3104 -3.0402 0.0004 5.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0966 -81.4463 -74.2924 1.4694 0.0017 0.0012

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