GENERAL INFO

Title: 000035349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -993.411478571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8378 -1.8699 -1.4590 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4418 -62.1544 -61.2891 -2.9679 -2.0195 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -993.411455977 Eh
Zero-point correction 0.160264 Eh
Thermal correction to Energy 0.171072 Eh
Thermal correction to Enthalpy 0.172016 Eh
Thermal correction to Gibbs Free Energy 0.122109 Eh
Sum of electronic and zero-point Energies -993.251192 Eh
Sum of electronic and thermal Energies -993.240384 Eh
Sum of electronic and thermal Enthalpies -993.239440 Eh
Sum of electronic and thermal Free Energies -993.289346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 1.7781 -1.5437 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2705 -61.5236 -61.0475 -2.6277 1.8638 -0.1521

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