GENERAL INFO

Title: 000062274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4
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: -682.603451747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8433 -0.2281 -0.5043 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1595 -86.0545 -97.8678 -5.6660 2.7683 1.1839

JOB |

Energies

Energy Value Units
SCF Done: -682.603448151 Eh
Zero-point correction 0.221483 Eh
Thermal correction to Energy 0.235118 Eh
Thermal correction to Enthalpy 0.236063 Eh
Thermal correction to Gibbs Free Energy 0.182004 Eh
Sum of electronic and zero-point Energies -682.381966 Eh
Sum of electronic and thermal Energies -682.368330 Eh
Sum of electronic and thermal Enthalpies -682.367386 Eh
Sum of electronic and thermal Free Energies -682.421444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8394 -0.3657 0.4760 6.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9099 -86.2319 -97.9049 5.1685 2.6138 -1.1858

Report data Creative Commons License
This HTML file Creative Commons License