GENERAL INFO

Title: 000243737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO2S
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: -1988.33426361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9944 2.7184 3.0232 5.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7038 -129.9536 -132.7373 7.3366 7.9776 -5.1050

JOB |

Energies

Energy Value Units
SCF Done: -1988.33424065 Eh
Zero-point correction 0.246048 Eh
Thermal correction to Energy 0.266454 Eh
Thermal correction to Enthalpy 0.267398 Eh
Thermal correction to Gibbs Free Energy 0.194349 Eh
Sum of electronic and zero-point Energies -1988.088193 Eh
Sum of electronic and thermal Energies -1988.067786 Eh
Sum of electronic and thermal Enthalpies -1988.066842 Eh
Sum of electronic and thermal Free Energies -1988.139892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0378 3.7192 1.5350 5.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3723 -134.6596 -127.6696 13.1466 4.9273 -3.6562

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