GENERAL INFO

Title: 000235204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClO2S
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: -1360.91593710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 -0.7040 -3.2220 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5174 -98.7221 -95.9859 1.5494 8.8731 -9.1126

JOB |

Energies

Energy Value Units
SCF Done: -1360.91594736 Eh
Zero-point correction 0.247733 Eh
Thermal correction to Energy 0.264376 Eh
Thermal correction to Enthalpy 0.265320 Eh
Thermal correction to Gibbs Free Energy 0.199991 Eh
Sum of electronic and zero-point Energies -1360.668214 Eh
Sum of electronic and thermal Energies -1360.651572 Eh
Sum of electronic and thermal Enthalpies -1360.650627 Eh
Sum of electronic and thermal Free Energies -1360.715956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9755 2.9012 0.2020 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8311 -91.1907 -96.9703 8.6935 3.4981 -5.0211

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