GENERAL INFO

Title: 000142683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1064.96664675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2467 0.0002 0.0005 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0170 -59.4024 -63.1490 -0.0002 0.0012 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1064.96664661 Eh
Zero-point correction 0.097184 Eh
Thermal correction to Energy 0.106336 Eh
Thermal correction to Enthalpy 0.107280 Eh
Thermal correction to Gibbs Free Energy 0.062717 Eh
Sum of electronic and zero-point Energies -1064.869463 Eh
Sum of electronic and thermal Energies -1064.860310 Eh
Sum of electronic and thermal Enthalpies -1064.859366 Eh
Sum of electronic and thermal Free Energies -1064.903929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2467 0.0000 -0.0004 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1001 -59.4019 -63.1495 0.0000 -0.0013 0.0008

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