GENERAL INFO

Title: 000211694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClNOS2
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: -1849.63378701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2563 -0.8572 -1.3193 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7248 -130.2635 -120.0617 6.5755 0.8195 -11.8188

JOB |

Energies

Energy Value Units
SCF Done: -1849.63374909 Eh
Zero-point correction 0.212347 Eh
Thermal correction to Energy 0.229708 Eh
Thermal correction to Enthalpy 0.230652 Eh
Thermal correction to Gibbs Free Energy 0.164910 Eh
Sum of electronic and zero-point Energies -1849.421402 Eh
Sum of electronic and thermal Energies -1849.404041 Eh
Sum of electronic and thermal Enthalpies -1849.403097 Eh
Sum of electronic and thermal Free Energies -1849.468839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1501 -1.3938 1.0005 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5438 -134.8885 -113.4905 -8.6614 -0.5459 5.5530

Report data Creative Commons License
This HTML file Creative Commons License