GENERAL INFO

Title: 000148522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -818.458790413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 -3.1136 -0.0646 3.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1991 -71.4040 -59.5934 -1.4751 0.0011 -0.0596

JOB |

Energies

Energy Value Units
SCF Done: -818.458792814 Eh
Zero-point correction 0.124889 Eh
Thermal correction to Energy 0.135952 Eh
Thermal correction to Enthalpy 0.136896 Eh
Thermal correction to Gibbs Free Energy 0.085608 Eh
Sum of electronic and zero-point Energies -818.333904 Eh
Sum of electronic and thermal Energies -818.322841 Eh
Sum of electronic and thermal Enthalpies -818.321897 Eh
Sum of electronic and thermal Free Energies -818.373185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 3.1195 0.0381 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4343 -70.9553 -59.5932 1.0576 -0.0315 0.0428

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