GENERAL INFO

Title: 000164848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104119
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: -491.597593992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4945 -52.9683 -60.5814 -22.5733 -0.0027 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -491.597593278 Eh
Zero-point correction 0.117855 Eh
Thermal correction to Energy 0.126346 Eh
Thermal correction to Enthalpy 0.127290 Eh
Thermal correction to Gibbs Free Energy 0.084793 Eh
Sum of electronic and zero-point Energies -491.479739 Eh
Sum of electronic and thermal Energies -491.471247 Eh
Sum of electronic and thermal Enthalpies -491.470303 Eh
Sum of electronic and thermal Free Energies -491.512800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0544 -54.4085 -60.5814 22.5120 0.0028 0.0012

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