GENERAL INFO

Title: 000229187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O2S
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: -1673.99876198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 -7.8557 1.9081 8.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -121.0572 -132.6666 23.6321 -13.6924 9.2845

JOB |

Energies

Energy Value Units
SCF Done: -1673.99877966 Eh
Zero-point correction 0.227860 Eh
Thermal correction to Energy 0.247478 Eh
Thermal correction to Enthalpy 0.248422 Eh
Thermal correction to Gibbs Free Energy 0.175964 Eh
Sum of electronic and zero-point Energies -1673.770920 Eh
Sum of electronic and thermal Energies -1673.751302 Eh
Sum of electronic and thermal Enthalpies -1673.750357 Eh
Sum of electronic and thermal Free Energies -1673.822816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7174 7.2737 -2.9636 8.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7547 -120.7778 -134.7844 -21.8569 16.5707 8.9001

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