GENERAL INFO

Title: 000181501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 1
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: -416.365610443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8785 1.7596 0.0000 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6899 -44.0554 -55.2817 4.0265 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -416.365611121 Eh
Zero-point correction 0.111473 Eh
Thermal correction to Energy 0.118997 Eh
Thermal correction to Enthalpy 0.119941 Eh
Thermal correction to Gibbs Free Energy 0.079048 Eh
Sum of electronic and zero-point Energies -416.254139 Eh
Sum of electronic and thermal Energies -416.246614 Eh
Sum of electronic and thermal Enthalpies -416.245670 Eh
Sum of electronic and thermal Free Energies -416.286563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8828 -1.7500 0.0000 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1978 -44.0653 -55.2818 -3.9003 -0.0002 -0.0002

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