GENERAL INFO

Title: 000196296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 6
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: -791.779828662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0614 -6.2033 0.3453 8.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9380 -93.5749 -108.7022 -7.6190 10.5282 0.8403

JOB |

Energies

Energy Value Units
SCF Done: -791.779786955 Eh
Zero-point correction 0.226095 Eh
Thermal correction to Energy 0.241851 Eh
Thermal correction to Enthalpy 0.242795 Eh
Thermal correction to Gibbs Free Energy 0.180272 Eh
Sum of electronic and zero-point Energies -791.553692 Eh
Sum of electronic and thermal Energies -791.537936 Eh
Sum of electronic and thermal Enthalpies -791.536992 Eh
Sum of electronic and thermal Free Energies -791.599515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9697 -4.9761 -1.4140 8.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2564 -90.5993 -106.6024 -8.0685 10.0264 3.0986

Report data Creative Commons License
This HTML file Creative Commons License