GENERAL INFO

Title: 000010910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 4 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: -817.427362081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0981 2.1966 -0.5983 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5340 -60.5167 -49.4677 9.8584 -6.6581 -0.7640

JOB |

Energies

Energy Value Units
SCF Done: -817.427399191 Eh
Zero-point correction 0.112725 Eh
Thermal correction to Energy 0.125288 Eh
Thermal correction to Enthalpy 0.126232 Eh
Thermal correction to Gibbs Free Energy 0.071616 Eh
Sum of electronic and zero-point Energies -817.314674 Eh
Sum of electronic and thermal Energies -817.302112 Eh
Sum of electronic and thermal Enthalpies -817.301168 Eh
Sum of electronic and thermal Free Energies -817.355783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3615 1.4825 -0.8710 4.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5272 -51.4400 -55.5655 -8.5928 8.0014 0.0391

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