GENERAL INFO

Title: 000117794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 4 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: -1253.21430189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.9118 3.0960 6.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2431 -64.9923 -84.9870 0.0003 0.0002 0.2535

JOB |

Energies

Energy Value Units
SCF Done: -1253.21430030 Eh
Zero-point correction 0.123453 Eh
Thermal correction to Energy 0.135168 Eh
Thermal correction to Enthalpy 0.136112 Eh
Thermal correction to Gibbs Free Energy 0.085903 Eh
Sum of electronic and zero-point Energies -1253.090847 Eh
Sum of electronic and thermal Energies -1253.079132 Eh
Sum of electronic and thermal Enthalpies -1253.078188 Eh
Sum of electronic and thermal Free Energies -1253.128397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.6356 -3.5740 6.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2436 -64.5265 -85.0833 0.0000 0.0001 -1.8851

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