GENERAL INFO

Title: 000090801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1553.44313566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -5.3108 -0.0017 5.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5145 -80.1871 -76.8235 -0.0078 9.3156 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1553.44313321 Eh
Zero-point correction 0.168435 Eh
Thermal correction to Energy 0.180863 Eh
Thermal correction to Enthalpy 0.181807 Eh
Thermal correction to Gibbs Free Energy 0.126773 Eh
Sum of electronic and zero-point Energies -1553.274698 Eh
Sum of electronic and thermal Energies -1553.262270 Eh
Sum of electronic and thermal Enthalpies -1553.261326 Eh
Sum of electronic and thermal Free Energies -1553.316360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 5.3108 0.0004 5.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2777 -76.9947 -76.0593 -0.0011 -9.2968 0.0004

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