GENERAL INFO

Title: 000075466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -415.153223573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3591 2.7664 -0.0001 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6156 -50.2845 -52.7784 1.8478 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -415.153214418 Eh
Zero-point correction 0.088891 Eh
Thermal correction to Energy 0.095916 Eh
Thermal correction to Enthalpy 0.096861 Eh
Thermal correction to Gibbs Free Energy 0.057276 Eh
Sum of electronic and zero-point Energies -415.064323 Eh
Sum of electronic and thermal Energies -415.057298 Eh
Sum of electronic and thermal Enthalpies -415.056354 Eh
Sum of electronic and thermal Free Energies -415.095939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4631 -2.5139 0.0001 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3790 -49.9723 -52.7785 -1.5285 0.0000 -0.0003

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