GENERAL INFO

Title: 000088551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 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: -1180.56587866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4838 0.2523 0.3421 0.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6245 -78.1832 -78.5896 -0.8794 -2.5969 -0.3224

JOB |

Energies

Energy Value Units
SCF Done: -1180.56583297 Eh
Zero-point correction 0.153464 Eh
Thermal correction to Energy 0.164106 Eh
Thermal correction to Enthalpy 0.165050 Eh
Thermal correction to Gibbs Free Energy 0.115972 Eh
Sum of electronic and zero-point Energies -1180.412368 Eh
Sum of electronic and thermal Energies -1180.401727 Eh
Sum of electronic and thermal Enthalpies -1180.400783 Eh
Sum of electronic and thermal Free Energies -1180.449861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5056 -0.2053 0.3418 0.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7039 -78.0920 -78.1357 -0.7079 3.7534 0.1446

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