GENERAL INFO

Title: 000232528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5
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: -505.935298554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1815 5.7870 -0.0004 8.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9231 -59.8435 -65.9942 6.9577 0.0056 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -505.935298527 Eh
Zero-point correction 0.135840 Eh
Thermal correction to Energy 0.144330 Eh
Thermal correction to Enthalpy 0.145274 Eh
Thermal correction to Gibbs Free Energy 0.102259 Eh
Sum of electronic and zero-point Energies -505.799458 Eh
Sum of electronic and thermal Energies -505.790969 Eh
Sum of electronic and thermal Enthalpies -505.790024 Eh
Sum of electronic and thermal Free Energies -505.833039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2002 5.7670 0.0017 8.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8589 -60.3768 -65.9942 5.7612 0.0062 0.0028

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