GENERAL INFO

Title: 000077839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -741.055401620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0685 0.0004 2.8165 5.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1110 -50.8776 -47.2721 -0.0003 -3.8281 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -741.055404698 Eh
Zero-point correction 0.093410 Eh
Thermal correction to Energy 0.100807 Eh
Thermal correction to Enthalpy 0.101751 Eh
Thermal correction to Gibbs Free Energy 0.061711 Eh
Sum of electronic and zero-point Energies -740.961995 Eh
Sum of electronic and thermal Energies -740.954597 Eh
Sum of electronic and thermal Enthalpies -740.953653 Eh
Sum of electronic and thermal Free Energies -740.993694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0424 0.0000 2.8630 5.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4832 -50.8776 -47.7098 0.0001 -3.7347 -0.0001

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