GENERAL INFO

Title: 000072670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45735
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: -491.583539428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6400 -49.9043 -60.3374 15.4390 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -491.583524472 Eh
Zero-point correction 0.116672 Eh
Thermal correction to Energy 0.125184 Eh
Thermal correction to Enthalpy 0.126128 Eh
Thermal correction to Gibbs Free Energy 0.083202 Eh
Sum of electronic and zero-point Energies -491.466852 Eh
Sum of electronic and thermal Energies -491.458341 Eh
Sum of electronic and thermal Enthalpies -491.457396 Eh
Sum of electronic and thermal Free Energies -491.500322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1695 -51.3747 -60.3372 -16.2404 -0.0001 0.0000

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