GENERAL INFO

Title: 000070469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47054
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: -817.312936513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0394 -1.5156 0.7181 5.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9670 -54.8881 -60.3993 -2.9474 1.6968 -2.4568

JOB |

Energies

Energy Value Units
SCF Done: -817.312925631 Eh
Zero-point correction 0.115895 Eh
Thermal correction to Energy 0.126937 Eh
Thermal correction to Enthalpy 0.127881 Eh
Thermal correction to Gibbs Free Energy 0.077929 Eh
Sum of electronic and zero-point Energies -817.197031 Eh
Sum of electronic and thermal Energies -817.185989 Eh
Sum of electronic and thermal Enthalpies -817.185045 Eh
Sum of electronic and thermal Free Energies -817.234997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0914 1.3698 -0.6404 5.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0222 -54.7357 -60.2192 2.2663 -1.4596 -2.6998

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