GENERAL INFO

Title: 000077151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 S 3
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: -1352.15123751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.5237 0.0018 1.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0699 -67.2656 -70.1280 -0.0045 -2.1038 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1352.15121466 Eh
Zero-point correction 0.133637 Eh
Thermal correction to Energy 0.144719 Eh
Thermal correction to Enthalpy 0.145663 Eh
Thermal correction to Gibbs Free Energy 0.095003 Eh
Sum of electronic and zero-point Energies -1352.017578 Eh
Sum of electronic and thermal Energies -1352.006496 Eh
Sum of electronic and thermal Enthalpies -1352.005551 Eh
Sum of electronic and thermal Free Energies -1352.056212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0012 -1.5238 1.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4696 -69.7290 -66.4938 3.2077 0.0011 -0.0018

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