GENERAL INFO

Title: 000229014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141898
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: -505.876446035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1882 -5.5111 0.0107 8.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8800 -65.4532 -63.2361 -3.5470 -0.0006 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -505.876397926 Eh
Zero-point correction 0.131942 Eh
Thermal correction to Energy 0.140500 Eh
Thermal correction to Enthalpy 0.141445 Eh
Thermal correction to Gibbs Free Energy 0.098366 Eh
Sum of electronic and zero-point Energies -505.744456 Eh
Sum of electronic and thermal Energies -505.735898 Eh
Sum of electronic and thermal Enthalpies -505.734953 Eh
Sum of electronic and thermal Free Energies -505.778032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4657 6.2286 0.0034 8.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6938 -67.4482 -63.2353 -4.7454 0.0126 -0.0024

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