GENERAL INFO

Title: 000219854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128574
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: -505.937405843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8869 -5.7120 -0.0004 8.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2163 -63.7662 -66.2077 0.3613 0.0034 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -505.937402214 Eh
Zero-point correction 0.136580 Eh
Thermal correction to Energy 0.145609 Eh
Thermal correction to Enthalpy 0.146553 Eh
Thermal correction to Gibbs Free Energy 0.102660 Eh
Sum of electronic and zero-point Energies -505.800822 Eh
Sum of electronic and thermal Energies -505.791793 Eh
Sum of electronic and thermal Enthalpies -505.790849 Eh
Sum of electronic and thermal Free Energies -505.834743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8450 5.7549 -0.0004 8.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0410 -65.0180 -66.2076 1.3257 -0.0029 -0.0033

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