GENERAL INFO

Title: 000010461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1474.93100901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -4.7247 -0.0099 4.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9307 -63.8831 -62.7114 -0.0228 8.6704 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1474.93099852 Eh
Zero-point correction 0.113804 Eh
Thermal correction to Energy 0.123178 Eh
Thermal correction to Enthalpy 0.124122 Eh
Thermal correction to Gibbs Free Energy 0.076053 Eh
Sum of electronic and zero-point Energies -1474.817194 Eh
Sum of electronic and thermal Energies -1474.807821 Eh
Sum of electronic and thermal Enthalpies -1474.806877 Eh
Sum of electronic and thermal Free Energies -1474.854946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.7246 0.0006 4.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7253 -61.4966 -61.9174 0.0021 -8.2952 0.0000

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