GENERAL INFO

Title: 000016907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12093
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: -666.011641213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1275 1.0657 -0.4002 2.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9806 -44.3858 -44.6084 -0.1157 -3.0836 -2.1406

JOB |

Energies

Energy Value Units
SCF Done: -666.011646160 Eh
Zero-point correction 0.086536 Eh
Thermal correction to Energy 0.094314 Eh
Thermal correction to Enthalpy 0.095258 Eh
Thermal correction to Gibbs Free Energy 0.052887 Eh
Sum of electronic and zero-point Energies -665.925110 Eh
Sum of electronic and thermal Energies -665.917332 Eh
Sum of electronic and thermal Enthalpies -665.916388 Eh
Sum of electronic and thermal Free Energies -665.958759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1248 -0.8985 0.7064 2.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9509 -45.9504 -42.7186 1.9852 2.7810 -1.2171

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