GENERAL INFO

Title: 000215363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5
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: -543.986693198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1093 1.5339 -0.0006 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2823 -63.1067 -73.3867 1.6488 0.0032 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -543.986693516 Eh
Zero-point correction 0.142197 Eh
Thermal correction to Energy 0.151835 Eh
Thermal correction to Enthalpy 0.152779 Eh
Thermal correction to Gibbs Free Energy 0.106473 Eh
Sum of electronic and zero-point Energies -543.844496 Eh
Sum of electronic and thermal Energies -543.834859 Eh
Sum of electronic and thermal Enthalpies -543.833915 Eh
Sum of electronic and thermal Free Energies -543.880221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1325 -1.5170 0.0006 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5024 -63.0891 -73.3867 -1.8018 -0.0031 -0.0017

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