GENERAL INFO

Title: 000136867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 2 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: -665.996430418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 4.4710 -0.0001 4.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6761 -47.4184 -43.0171 0.6370 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -665.996400282 Eh
Zero-point correction 0.089505 Eh
Thermal correction to Energy 0.096925 Eh
Thermal correction to Enthalpy 0.097870 Eh
Thermal correction to Gibbs Free Energy 0.057617 Eh
Sum of electronic and zero-point Energies -665.906896 Eh
Sum of electronic and thermal Energies -665.899475 Eh
Sum of electronic and thermal Enthalpies -665.898531 Eh
Sum of electronic and thermal Free Energies -665.938783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8627 4.0693 0.0001 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9933 -44.3525 -43.0167 -3.4668 -0.0001 0.0001

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