GENERAL INFO

Title: 000015848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -717.152895858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4139 0.0410 0.1129 3.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0200 -91.2052 -99.6045 -20.4542 -11.3612 8.8911

JOB |

Energies

Energy Value Units
SCF Done: -717.152890313 Eh
Zero-point correction 0.167110 Eh
Thermal correction to Energy 0.182256 Eh
Thermal correction to Enthalpy 0.183200 Eh
Thermal correction to Gibbs Free Energy 0.122255 Eh
Sum of electronic and zero-point Energies -716.985780 Eh
Sum of electronic and thermal Energies -716.970635 Eh
Sum of electronic and thermal Enthalpies -716.969690 Eh
Sum of electronic and thermal Free Energies -717.030635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 -0.1839 0.0002 3.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1069 -84.4073 -105.1736 22.2668 -0.7751 -0.7230

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