GENERAL INFO

Title: 000223176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10S8
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: -3341.99909202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1019 2.7962 1.3058 3.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7020 -122.3073 -143.7765 17.4181 -8.7740 4.1185

JOB |

Energies

Energy Value Units
SCF Done: -3341.99909029 Eh
Zero-point correction 0.136818 Eh
Thermal correction to Energy 0.157433 Eh
Thermal correction to Enthalpy 0.158377 Eh
Thermal correction to Gibbs Free Energy 0.082458 Eh
Sum of electronic and zero-point Energies -3341.862273 Eh
Sum of electronic and thermal Energies -3341.841657 Eh
Sum of electronic and thermal Enthalpies -3341.840713 Eh
Sum of electronic and thermal Free Energies -3341.916632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1107 1.6224 1.9111 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8646 -124.3538 -136.8012 -19.2687 -11.6141 -1.5187

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