GENERAL INFO

Title: 000001178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1076
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: -491.572909082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6643 -2.1991 -0.0355 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2277 -54.8807 -60.3660 16.5594 0.1237 0.0966

JOB |

Energies

Energy Value Units
SCF Done: -491.572917754 Eh
Zero-point correction 0.116265 Eh
Thermal correction to Energy 0.125058 Eh
Thermal correction to Enthalpy 0.126002 Eh
Thermal correction to Gibbs Free Energy 0.081376 Eh
Sum of electronic and zero-point Energies -491.456652 Eh
Sum of electronic and thermal Energies -491.447860 Eh
Sum of electronic and thermal Enthalpies -491.446916 Eh
Sum of electronic and thermal Free Energies -491.491542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7327 2.1774 -0.0241 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0421 -55.9654 -60.3671 16.8749 -0.0399 -0.0684

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