GENERAL INFO

Title: 000015117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8941
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: -741.066717392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6454 -0.7886 -0.9243 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7565 -51.7516 -48.5782 1.5760 -6.0495 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -741.066711683 Eh
Zero-point correction 0.092491 Eh
Thermal correction to Energy 0.100294 Eh
Thermal correction to Enthalpy 0.101238 Eh
Thermal correction to Gibbs Free Energy 0.060176 Eh
Sum of electronic and zero-point Energies -740.974220 Eh
Sum of electronic and thermal Energies -740.966418 Eh
Sum of electronic and thermal Enthalpies -740.965473 Eh
Sum of electronic and thermal Free Energies -741.006536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6590 0.7227 -0.9246 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4863 -51.7879 -48.7458 1.6067 6.2001 0.2147

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