GENERAL INFO

Title: 000020480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 4 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: -855.372602548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7835 -2.5519 0.8259 6.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4811 -58.8227 -65.9586 -0.6125 0.1193 0.1888

JOB |

Energies

Energy Value Units
SCF Done: -855.372591954 Eh
Zero-point correction 0.124459 Eh
Thermal correction to Energy 0.134252 Eh
Thermal correction to Enthalpy 0.135196 Eh
Thermal correction to Gibbs Free Energy 0.089930 Eh
Sum of electronic and zero-point Energies -855.248133 Eh
Sum of electronic and thermal Energies -855.238340 Eh
Sum of electronic and thermal Enthalpies -855.237396 Eh
Sum of electronic and thermal Free Energies -855.282662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8261 2.4390 0.8667 6.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2100 -58.6329 -65.9564 -0.0657 0.0139 -0.1865

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