GENERAL INFO

Title: 000058235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 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: -1413.53300121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 -1.5451 0.1220 1.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7933 -74.9651 -63.1538 -1.2730 -0.8904 1.9870

JOB |

Energies

Energy Value Units
SCF Done: -1413.53299962 Eh
Zero-point correction 0.119017 Eh
Thermal correction to Energy 0.128809 Eh
Thermal correction to Enthalpy 0.129753 Eh
Thermal correction to Gibbs Free Energy 0.083209 Eh
Sum of electronic and zero-point Energies -1413.413982 Eh
Sum of electronic and thermal Energies -1413.404191 Eh
Sum of electronic and thermal Enthalpies -1413.403247 Eh
Sum of electronic and thermal Free Energies -1413.449790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 1.2926 0.2998 1.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3334 -73.1250 -63.1995 -3.3286 0.0642 -2.7484

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