GENERAL INFO

Title: 000148586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 S 1
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: -1631.94747586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -1.0917 -0.0108 1.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4052 -93.9406 -88.3468 0.1616 -7.2867 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1631.94746421 Eh
Zero-point correction 0.223324 Eh
Thermal correction to Energy 0.238388 Eh
Thermal correction to Enthalpy 0.239332 Eh
Thermal correction to Gibbs Free Energy 0.181502 Eh
Sum of electronic and zero-point Energies -1631.724140 Eh
Sum of electronic and thermal Energies -1631.709076 Eh
Sum of electronic and thermal Enthalpies -1631.708132 Eh
Sum of electronic and thermal Free Energies -1631.765963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.0916 0.0016 1.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7822 -93.8241 -86.9719 -0.0285 5.1390 -0.0157

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