GENERAL INFO

Title: 000024626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 2
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: -491.513193372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9545 -0.1275 -5.1557 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2073 -68.9359 -60.8470 0.3492 -2.2960 0.0922

JOB |

Energies

Energy Value Units
SCF Done: -491.513195824 Eh
Zero-point correction 0.110217 Eh
Thermal correction to Energy 0.121441 Eh
Thermal correction to Enthalpy 0.122385 Eh
Thermal correction to Gibbs Free Energy 0.071641 Eh
Sum of electronic and zero-point Energies -491.402979 Eh
Sum of electronic and thermal Energies -491.391755 Eh
Sum of electronic and thermal Enthalpies -491.390810 Eh
Sum of electronic and thermal Free Energies -491.441555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9053 -0.0177 5.1756 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3902 -68.9438 -61.6221 0.0150 2.6199 -0.0211

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