GENERAL INFO

Title: 000118783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108532
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: -1067.35234664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5465 -3.0573 -1.6761 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0937 -66.8471 -66.1000 -4.0140 -0.5212 -3.3092

JOB |

Energies

Energy Value Units
SCF Done: -1067.35237435 Eh
Zero-point correction 0.141311 Eh
Thermal correction to Energy 0.152228 Eh
Thermal correction to Enthalpy 0.153173 Eh
Thermal correction to Gibbs Free Energy 0.104121 Eh
Sum of electronic and zero-point Energies -1067.211064 Eh
Sum of electronic and thermal Energies -1067.200146 Eh
Sum of electronic and thermal Enthalpies -1067.199202 Eh
Sum of electronic and thermal Free Energies -1067.248253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6682 -3.3994 -0.4577 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3615 -68.9673 -63.9381 3.6845 0.3737 -0.6446

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