GENERAL INFO

Title: 000298575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2S
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: -1513.05630457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6900 3.1387 0.6707 4.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2174 -126.0438 -108.1800 0.7945 0.6502 -1.8496

JOB |

Energies

Energy Value Units
SCF Done: -1513.05640163 Eh
Zero-point correction 0.272346 Eh
Thermal correction to Energy 0.289053 Eh
Thermal correction to Enthalpy 0.289998 Eh
Thermal correction to Gibbs Free Energy 0.227691 Eh
Sum of electronic and zero-point Energies -1512.784055 Eh
Sum of electronic and thermal Energies -1512.767348 Eh
Sum of electronic and thermal Enthalpies -1512.766404 Eh
Sum of electronic and thermal Free Energies -1512.828711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6436 -0.2117 -3.2409 4.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1127 -108.4288 -125.9241 1.5979 -1.9617 -3.0169

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