GENERAL INFO

Title: 000075551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48971
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: -666.023571083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5212 -3.0539 0.7155 3.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4890 -49.0620 -43.8520 0.6104 -0.3787 1.2652

JOB |

Energies

Energy Value Units
SCF Done: -666.023564950 Eh
Zero-point correction 0.088354 Eh
Thermal correction to Energy 0.096059 Eh
Thermal correction to Enthalpy 0.097003 Eh
Thermal correction to Gibbs Free Energy 0.054931 Eh
Sum of electronic and zero-point Energies -665.935211 Eh
Sum of electronic and thermal Energies -665.927506 Eh
Sum of electronic and thermal Enthalpies -665.926562 Eh
Sum of electronic and thermal Free Energies -665.968634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3824 -3.1568 0.0093 3.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7883 -48.8177 -43.5655 0.5741 -0.0204 -0.0272

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