GENERAL INFO

Title: 000171055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108106
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: -491.499797240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 4.7237 -0.4098 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2242 -55.8800 -56.3364 7.9654 -0.7281 -0.5667

JOB |

Energies

Energy Value Units
SCF Done: -491.499782410 Eh
Zero-point correction 0.114146 Eh
Thermal correction to Energy 0.123574 Eh
Thermal correction to Enthalpy 0.124518 Eh
Thermal correction to Gibbs Free Energy 0.077996 Eh
Sum of electronic and zero-point Energies -491.385637 Eh
Sum of electronic and thermal Energies -491.376209 Eh
Sum of electronic and thermal Enthalpies -491.375264 Eh
Sum of electronic and thermal Free Energies -491.421786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2745 4.6843 -0.7222 4.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3050 -55.7728 -56.3213 7.4174 -1.7292 -0.4408

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