GENERAL INFO

Title: 000077117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48267
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: -1352.12263812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.6861 0.0000 0.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6249 -67.7270 -63.8541 -0.0036 -8.3946 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1352.12263756 Eh
Zero-point correction 0.129329 Eh
Thermal correction to Energy 0.140345 Eh
Thermal correction to Enthalpy 0.141290 Eh
Thermal correction to Gibbs Free Energy 0.089512 Eh
Sum of electronic and zero-point Energies -1351.993309 Eh
Sum of electronic and thermal Energies -1351.982292 Eh
Sum of electronic and thermal Enthalpies -1351.981348 Eh
Sum of electronic and thermal Free Energies -1352.033125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.6861 0.0008 0.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4580 -67.8279 -64.0211 0.0083 8.5679 0.0024

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