GENERAL INFO

Title: 000212715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN5
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: -1197.21593394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 -1.8978 0.0787 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8748 -110.4744 -115.0272 5.8198 1.1611 0.2067

JOB |

Energies

Energy Value Units
SCF Done: -1197.21588479 Eh
Zero-point correction 0.224257 Eh
Thermal correction to Energy 0.241139 Eh
Thermal correction to Enthalpy 0.242084 Eh
Thermal correction to Gibbs Free Energy 0.178034 Eh
Sum of electronic and zero-point Energies -1196.991627 Eh
Sum of electronic and thermal Energies -1196.974745 Eh
Sum of electronic and thermal Enthalpies -1196.973801 Eh
Sum of electronic and thermal Free Energies -1197.037851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0773 1.7815 -0.0299 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3481 -107.8476 -115.0594 -9.1458 -0.0143 -0.0342

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