GENERAL INFO

Title: 000016592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -954.157264895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 2.2362 0.4804 2.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5200 -54.7153 -54.6735 4.9208 2.1434 0.4703

JOB |

Energies

Energy Value Units
SCF Done: -954.157253023 Eh
Zero-point correction 0.132060 Eh
Thermal correction to Energy 0.141676 Eh
Thermal correction to Enthalpy 0.142621 Eh
Thermal correction to Gibbs Free Energy 0.095697 Eh
Sum of electronic and zero-point Energies -954.025193 Eh
Sum of electronic and thermal Energies -954.015577 Eh
Sum of electronic and thermal Enthalpies -954.014632 Eh
Sum of electronic and thermal Free Energies -954.061556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1990 2.1726 0.6488 2.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8690 -54.2150 -54.4031 3.8186 2.4436 0.7616

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