GENERAL INFO

Title: 000281162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4OS
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: -1613.91286460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3434 -1.9713 -0.4606 6.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4255 -127.7551 -125.2786 -12.4497 -6.9084 6.2885

JOB |

Energies

Energy Value Units
SCF Done: -1613.91285520 Eh
Zero-point correction 0.195094 Eh
Thermal correction to Energy 0.211496 Eh
Thermal correction to Enthalpy 0.212441 Eh
Thermal correction to Gibbs Free Energy 0.149631 Eh
Sum of electronic and zero-point Energies -1613.717762 Eh
Sum of electronic and thermal Energies -1613.701359 Eh
Sum of electronic and thermal Enthalpies -1613.700415 Eh
Sum of electronic and thermal Free Energies -1613.763224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4110 1.7980 0.0198 6.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5412 -125.7038 -126.4285 14.5750 6.3247 7.0649

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