GENERAL INFO

Title: 000141161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73578
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: -993.400584788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.5088 0.0431 3.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6830 -61.4638 -61.4277 0.0000 0.0028 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -993.400585011 Eh
Zero-point correction 0.159627 Eh
Thermal correction to Energy 0.170658 Eh
Thermal correction to Enthalpy 0.171602 Eh
Thermal correction to Gibbs Free Energy 0.120798 Eh
Sum of electronic and zero-point Energies -993.240958 Eh
Sum of electronic and thermal Energies -993.229927 Eh
Sum of electronic and thermal Enthalpies -993.228983 Eh
Sum of electronic and thermal Free Energies -993.279787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5090 0.0014 3.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6830 -60.7347 -61.4272 0.0000 -0.0037 -0.0012

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