GENERAL INFO

Title: 000044773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28563
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: -682.585910606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6750 -0.0077 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6412 -92.4823 -101.8745 0.0001 0.0754 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -682.585910605 Eh
Zero-point correction 0.220331 Eh
Thermal correction to Energy 0.232721 Eh
Thermal correction to Enthalpy 0.233665 Eh
Thermal correction to Gibbs Free Energy 0.182327 Eh
Sum of electronic and zero-point Energies -682.365580 Eh
Sum of electronic and thermal Energies -682.353190 Eh
Sum of electronic and thermal Enthalpies -682.352245 Eh
Sum of electronic and thermal Free Energies -682.403583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.6750 0.0077 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6412 -92.3045 -101.8746 0.0002 -0.0754 0.0063

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