GENERAL INFO

Title: 000235480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6
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: -791.914725227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0013 -2.1873 -1.7602 7.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7454 -109.2510 -95.3234 12.5141 0.6763 -0.4611

JOB |

Energies

Energy Value Units
SCF Done: -791.914749129 Eh
Zero-point correction 0.232629 Eh
Thermal correction to Energy 0.247470 Eh
Thermal correction to Enthalpy 0.248415 Eh
Thermal correction to Gibbs Free Energy 0.189450 Eh
Sum of electronic and zero-point Energies -791.682121 Eh
Sum of electronic and thermal Energies -791.667279 Eh
Sum of electronic and thermal Enthalpies -791.666334 Eh
Sum of electronic and thermal Free Energies -791.725299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1940 0.5875 -2.1910 7.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7620 -104.7761 -97.0531 10.6632 -5.3279 3.5184

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