GENERAL INFO

Title: 000017238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11856
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: -740.973428062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6751 0.7800 2.2669 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9810 -54.1460 -53.8475 0.5398 3.6092 -0.3408

JOB |

Energies

Energy Value Units
SCF Done: -740.973418151 Eh
Zero-point correction 0.088910 Eh
Thermal correction to Energy 0.098212 Eh
Thermal correction to Enthalpy 0.099156 Eh
Thermal correction to Gibbs Free Energy 0.053934 Eh
Sum of electronic and zero-point Energies -740.884508 Eh
Sum of electronic and thermal Energies -740.875206 Eh
Sum of electronic and thermal Enthalpies -740.874262 Eh
Sum of electronic and thermal Free Energies -740.919484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5493 2.4431 -0.6601 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9130 -54.9698 -53.5529 -2.0626 1.8548 -0.2705

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