GENERAL INFO

Title: 000097910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -780.325276936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8626 -0.2663 -1.1899 4.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6166 -57.9870 -55.3806 -0.6536 -5.6054 -0.7369

JOB |

Energies

Energy Value Units
SCF Done: -780.325262488 Eh
Zero-point correction 0.119813 Eh
Thermal correction to Energy 0.129186 Eh
Thermal correction to Enthalpy 0.130130 Eh
Thermal correction to Gibbs Free Energy 0.085478 Eh
Sum of electronic and zero-point Energies -780.205449 Eh
Sum of electronic and thermal Energies -780.196077 Eh
Sum of electronic and thermal Enthalpies -780.195132 Eh
Sum of electronic and thermal Free Energies -780.239785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8491 -0.2628 -1.2335 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2046 -58.0180 -55.6021 -0.8598 -5.5490 -0.6045

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