GENERAL INFO

Title: 000027883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1 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: -1067.28832823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3387 1.1758 -0.1489 4.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6976 -68.6460 -63.8439 -11.5337 -2.5499 -2.7715

JOB |

Energies

Energy Value Units
SCF Done: -1067.28827962 Eh
Zero-point correction 0.142616 Eh
Thermal correction to Energy 0.152208 Eh
Thermal correction to Enthalpy 0.153152 Eh
Thermal correction to Gibbs Free Energy 0.108122 Eh
Sum of electronic and zero-point Energies -1067.145663 Eh
Sum of electronic and thermal Energies -1067.136072 Eh
Sum of electronic and thermal Enthalpies -1067.135128 Eh
Sum of electronic and thermal Free Energies -1067.180158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4848 -0.2480 0.2299 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0508 -61.5505 -63.5869 10.6729 -3.1562 1.6554

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