GENERAL INFO

Title: 000239622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16S5
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: -2380.03983952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.4659 0.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1757 -118.6452 -131.5665 -4.6179 0.0005 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2380.03983949 Eh
Zero-point correction 0.243048 Eh
Thermal correction to Energy 0.259254 Eh
Thermal correction to Enthalpy 0.260198 Eh
Thermal correction to Gibbs Free Energy 0.199361 Eh
Sum of electronic and zero-point Energies -2379.796791 Eh
Sum of electronic and thermal Energies -2379.780585 Eh
Sum of electronic and thermal Enthalpies -2379.779641 Eh
Sum of electronic and thermal Free Energies -2379.840479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.4659 0.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1756 -118.6453 -131.5075 4.6183 0.0005 -0.0012

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