GENERAL INFO

Title: 000081423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3
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: -434.622275105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3204 -1.2643 0.0013 4.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1174 -44.4314 -63.9326 2.1460 -0.0059 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -434.622278055 Eh
Zero-point correction 0.132343 Eh
Thermal correction to Energy 0.140134 Eh
Thermal correction to Enthalpy 0.141078 Eh
Thermal correction to Gibbs Free Energy 0.100353 Eh
Sum of electronic and zero-point Energies -434.489935 Eh
Sum of electronic and thermal Energies -434.482144 Eh
Sum of electronic and thermal Enthalpies -434.481200 Eh
Sum of electronic and thermal Free Energies -434.521925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3410 -1.1916 0.0013 4.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6261 -44.5837 -63.9327 2.0686 -0.0059 -0.0018

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