GENERAL INFO

Title: 000108889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Cl 3 S 2
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: -2685.53654597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1759 -3.1117 -0.7073 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9306 -144.2108 -150.4198 -8.7646 -2.0060 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -2685.53662907 Eh
Zero-point correction 0.353077 Eh
Thermal correction to Energy 0.378518 Eh
Thermal correction to Enthalpy 0.379462 Eh
Thermal correction to Gibbs Free Energy 0.292512 Eh
Sum of electronic and zero-point Energies -2685.183552 Eh
Sum of electronic and thermal Energies -2685.158111 Eh
Sum of electronic and thermal Enthalpies -2685.157167 Eh
Sum of electronic and thermal Free Energies -2685.244117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3818 2.8894 -0.9456 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1772 -141.7378 -150.3304 -3.6126 1.6221 -1.0568

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