GENERAL INFO

Title: 000014264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9448
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: -740.992939438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0973 -2.8416 -1.8057 6.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8004 -48.6099 -53.4344 0.7536 -0.2205 2.2322

JOB |

Energies

Energy Value Units
SCF Done: -740.992919140 Eh
Zero-point correction 0.092871 Eh
Thermal correction to Energy 0.100437 Eh
Thermal correction to Enthalpy 0.101381 Eh
Thermal correction to Gibbs Free Energy 0.060642 Eh
Sum of electronic and zero-point Energies -740.900048 Eh
Sum of electronic and thermal Energies -740.892482 Eh
Sum of electronic and thermal Enthalpies -740.891538 Eh
Sum of electronic and thermal Free Energies -740.932277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0671 3.0848 1.4788 6.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2218 -48.2384 -53.8149 -0.3587 0.4799 1.7344

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