GENERAL INFO

Title: 000278806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N5
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: -734.228126713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4711 2.6063 0.0001 5.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1765 -99.6136 -99.7164 -2.8528 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -734.228126606 Eh
Zero-point correction 0.170576 Eh
Thermal correction to Energy 0.181770 Eh
Thermal correction to Enthalpy 0.182714 Eh
Thermal correction to Gibbs Free Energy 0.133213 Eh
Sum of electronic and zero-point Energies -734.057551 Eh
Sum of electronic and thermal Energies -734.046357 Eh
Sum of electronic and thermal Enthalpies -734.045413 Eh
Sum of electronic and thermal Free Energies -734.094913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4701 -2.6081 0.0001 5.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2154 -99.6524 -99.7164 -2.8904 -0.0006 0.0000

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