GENERAL INFO

Title: 000083689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 S 4
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: -1750.13613156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5237 -3.3288 0.5700 3.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9469 -81.5587 -81.8309 3.2588 4.5202 0.9948

JOB |

Energies

Energy Value Units
SCF Done: -1750.13611312 Eh
Zero-point correction 0.134853 Eh
Thermal correction to Energy 0.148005 Eh
Thermal correction to Enthalpy 0.148949 Eh
Thermal correction to Gibbs Free Energy 0.091622 Eh
Sum of electronic and zero-point Energies -1750.001260 Eh
Sum of electronic and thermal Energies -1749.988108 Eh
Sum of electronic and thermal Enthalpies -1749.987164 Eh
Sum of electronic and thermal Free Energies -1750.044491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 3.3243 0.6017 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3618 -79.0907 -81.0876 2.3230 -5.3146 -0.8335

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