GENERAL INFO

Title: 000262230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O3S
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: -818.311925706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7386 0.0002 0.9204 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7903 -50.9012 -65.3714 0.0017 3.1106 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -818.311945610 Eh
Zero-point correction 0.126520 Eh
Thermal correction to Energy 0.135922 Eh
Thermal correction to Enthalpy 0.136866 Eh
Thermal correction to Gibbs Free Energy 0.091937 Eh
Sum of electronic and zero-point Energies -818.185426 Eh
Sum of electronic and thermal Energies -818.176024 Eh
Sum of electronic and thermal Enthalpies -818.175080 Eh
Sum of electronic and thermal Free Energies -818.220009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7208 0.0000 -0.9717 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5759 -50.9009 -65.4438 0.0000 3.2614 0.0000

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