GENERAL INFO

Title: 000008665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8552
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: -491.467292928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6610 -0.6806 0.1474 3.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2523 -53.3198 -60.5960 -4.6489 0.0947 0.4681

JOB |

Energies

Energy Value Units
SCF Done: -491.467292029 Eh
Zero-point correction 0.114122 Eh
Thermal correction to Energy 0.122497 Eh
Thermal correction to Enthalpy 0.123441 Eh
Thermal correction to Gibbs Free Energy 0.080304 Eh
Sum of electronic and zero-point Energies -491.353170 Eh
Sum of electronic and thermal Energies -491.344796 Eh
Sum of electronic and thermal Enthalpies -491.343851 Eh
Sum of electronic and thermal Free Energies -491.386988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6258 0.8610 0.0015 3.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4249 -53.9073 -60.5931 -5.1435 0.0022 0.0052

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