GENERAL INFO

Title: 000229986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NOS
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: -1912.18643954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6023 3.5230 0.3559 3.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0845 -129.9843 -123.0565 8.3946 0.2335 1.8788

JOB |

Energies

Energy Value Units
SCF Done: -1912.18635959 Eh
Zero-point correction 0.227615 Eh
Thermal correction to Energy 0.243825 Eh
Thermal correction to Enthalpy 0.244770 Eh
Thermal correction to Gibbs Free Energy 0.181115 Eh
Sum of electronic and zero-point Energies -1911.958745 Eh
Sum of electronic and thermal Energies -1911.942534 Eh
Sum of electronic and thermal Enthalpies -1911.941590 Eh
Sum of electronic and thermal Free Energies -1912.005245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1393 3.0620 -1.8722 3.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0291 -126.5476 -127.8207 5.8200 -3.6048 4.4553

Report data Creative Commons License
This HTML file Creative Commons License