GENERAL INFO

Title: 000084834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 3 S 1
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: -742.196864202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 5.2962 2.3276 6.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5905 -55.3387 -54.0109 -4.6793 5.6350 4.5404

JOB |

Energies

Energy Value Units
SCF Done: -742.196869168 Eh
Zero-point correction 0.113221 Eh
Thermal correction to Energy 0.122327 Eh
Thermal correction to Enthalpy 0.123272 Eh
Thermal correction to Gibbs Free Energy 0.079217 Eh
Sum of electronic and zero-point Energies -742.083648 Eh
Sum of electronic and thermal Energies -742.074542 Eh
Sum of electronic and thermal Enthalpies -742.073598 Eh
Sum of electronic and thermal Free Energies -742.117653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6970 6.1390 -0.0835 6.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7103 -49.8407 -51.3792 -1.7506 6.9321 -0.4062

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