GENERAL INFO

Title: 000072967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45211
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: -491.526846320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 2.1676 -0.6246 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0356 -50.4185 -59.9796 2.7973 -1.2077 1.0540

JOB |

Energies

Energy Value Units
SCF Done: -491.526849596 Eh
Zero-point correction 0.115718 Eh
Thermal correction to Energy 0.124475 Eh
Thermal correction to Enthalpy 0.125420 Eh
Thermal correction to Gibbs Free Energy 0.081293 Eh
Sum of electronic and zero-point Energies -491.411131 Eh
Sum of electronic and thermal Energies -491.402374 Eh
Sum of electronic and thermal Enthalpies -491.401430 Eh
Sum of electronic and thermal Free Energies -491.445556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1183 -2.1569 -0.6513 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8391 -51.0709 -59.9265 3.3652 0.8451 -0.9336

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