GENERAL INFO

Title: 000224200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClOS
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: -1397.53368752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2204 1.8440 0.4368 4.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5038 -105.1526 -103.1025 1.5021 -0.9360 -1.1749

JOB |

Energies

Energy Value Units
SCF Done: -1397.53363793 Eh
Zero-point correction 0.218771 Eh
Thermal correction to Energy 0.233073 Eh
Thermal correction to Enthalpy 0.234017 Eh
Thermal correction to Gibbs Free Energy 0.175573 Eh
Sum of electronic and zero-point Energies -1397.314867 Eh
Sum of electronic and thermal Energies -1397.300565 Eh
Sum of electronic and thermal Enthalpies -1397.299621 Eh
Sum of electronic and thermal Free Energies -1397.358065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9502 -2.3323 0.5995 4.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3054 -105.5511 -102.9018 0.3503 1.6381 0.9243

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