GENERAL INFO

Title: 000234808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O3S
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: -740.985394118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2407 1.0859 0.3615 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0303 -43.5342 -53.6676 3.7960 0.7538 -5.1010

JOB |

Energies

Energy Value Units
SCF Done: -740.985386855 Eh
Zero-point correction 0.092415 Eh
Thermal correction to Energy 0.100024 Eh
Thermal correction to Enthalpy 0.100969 Eh
Thermal correction to Gibbs Free Energy 0.060365 Eh
Sum of electronic and zero-point Energies -740.892972 Eh
Sum of electronic and thermal Energies -740.885362 Eh
Sum of electronic and thermal Enthalpies -740.884418 Eh
Sum of electronic and thermal Free Energies -740.925022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2607 -0.9837 0.3644 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1879 -42.7255 -54.5985 3.9638 -1.3790 4.0676

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