GENERAL INFO

Title: 000248459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6O3S3
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: -1575.17346628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3001 1.7277 0.7933 2.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1298 -89.6756 -79.7446 -4.9364 -1.0526 6.6924

JOB |

Energies

Energy Value Units
SCF Done: -1575.17346175 Eh
Zero-point correction 0.100586 Eh
Thermal correction to Energy 0.113362 Eh
Thermal correction to Enthalpy 0.114306 Eh
Thermal correction to Gibbs Free Energy 0.056721 Eh
Sum of electronic and zero-point Energies -1575.072876 Eh
Sum of electronic and thermal Energies -1575.060100 Eh
Sum of electronic and thermal Enthalpies -1575.059156 Eh
Sum of electronic and thermal Free Energies -1575.116741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3611 -1.3017 1.2788 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6302 -92.1297 -76.3603 -3.0655 2.4331 -1.9781

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