GENERAL INFO

Title: 000081431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 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: -470.515358885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3010 -0.4961 0.0000 3.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0982 -59.5161 -59.8624 8.0047 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -470.515354873 Eh
Zero-point correction 0.108437 Eh
Thermal correction to Energy 0.115442 Eh
Thermal correction to Enthalpy 0.116386 Eh
Thermal correction to Gibbs Free Energy 0.076870 Eh
Sum of electronic and zero-point Energies -470.406917 Eh
Sum of electronic and thermal Energies -470.399913 Eh
Sum of electronic and thermal Enthalpies -470.398969 Eh
Sum of electronic and thermal Free Energies -470.438484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3067 0.4565 0.0000 3.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0807 -59.3095 -59.8623 8.0390 0.0002 -0.0007

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