GENERAL INFO

Title: 000293715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O4S
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: -894.655792315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2562 -2.8075 0.3850 5.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8374 -72.4423 -64.6426 -6.8123 -5.0204 5.7802

JOB |

Energies

Energy Value Units
SCF Done: -894.655802467 Eh
Zero-point correction 0.151671 Eh
Thermal correction to Energy 0.162755 Eh
Thermal correction to Enthalpy 0.163699 Eh
Thermal correction to Gibbs Free Energy 0.115980 Eh
Sum of electronic and zero-point Energies -894.504131 Eh
Sum of electronic and thermal Energies -894.493047 Eh
Sum of electronic and thermal Enthalpies -894.492103 Eh
Sum of electronic and thermal Free Energies -894.539822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4546 -2.4297 0.0007 5.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0443 -73.7328 -63.4369 -7.4783 -5.7769 4.9652

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