GENERAL INFO

Title: 000081247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -397.740736866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4257 0.0000 0.0000 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6268 -57.5922 -53.5423 0.0000 0.0003 0.1909

JOB |

Energies

Energy Value Units
SCF Done: -397.740736091 Eh
Zero-point correction 0.149942 Eh
Thermal correction to Energy 0.157025 Eh
Thermal correction to Enthalpy 0.157969 Eh
Thermal correction to Gibbs Free Energy 0.118475 Eh
Sum of electronic and zero-point Energies -397.590794 Eh
Sum of electronic and thermal Energies -397.583711 Eh
Sum of electronic and thermal Enthalpies -397.582767 Eh
Sum of electronic and thermal Free Energies -397.622261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4257 0.0000 0.0000 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8403 -57.5941 -53.5404 0.0000 -0.0003 -0.1698

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