GENERAL INFO

Title: 000062326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44409
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: -666.021103186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 -3.1626 0.7279 3.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8840 -49.7271 -43.9727 -0.9934 1.4574 1.6580

JOB |

Energies

Energy Value Units
SCF Done: -666.021124711 Eh
Zero-point correction 0.086662 Eh
Thermal correction to Energy 0.094059 Eh
Thermal correction to Enthalpy 0.095003 Eh
Thermal correction to Gibbs Free Energy 0.054412 Eh
Sum of electronic and zero-point Energies -665.934463 Eh
Sum of electronic and thermal Energies -665.927065 Eh
Sum of electronic and thermal Enthalpies -665.926121 Eh
Sum of electronic and thermal Free Energies -665.966713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8251 2.9649 -1.0328 3.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0063 -47.2287 -44.5190 3.7649 -1.5119 1.7855

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