GENERAL INFO

Title: 000181146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 S 3
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: -2427.90725882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -1.8922 0.0049 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0936 -131.5638 -120.8749 -0.0465 -2.8852 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -2427.90725862 Eh
Zero-point correction 0.227671 Eh
Thermal correction to Energy 0.246040 Eh
Thermal correction to Enthalpy 0.246984 Eh
Thermal correction to Gibbs Free Energy 0.176418 Eh
Sum of electronic and zero-point Energies -2427.679587 Eh
Sum of electronic and thermal Energies -2427.661218 Eh
Sum of electronic and thermal Enthalpies -2427.660274 Eh
Sum of electronic and thermal Free Energies -2427.730840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 1.8924 -0.0022 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3916 -130.5708 -120.5802 0.1612 3.0567 0.0375

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