GENERAL INFO

Title: 000070716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46859
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: -780.252389374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4746 -2.8957 1.4176 7.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1777 -54.1095 -60.2797 2.4902 0.4306 -1.1175

JOB |

Energies

Energy Value Units
SCF Done: -780.252402252 Eh
Zero-point correction 0.120214 Eh
Thermal correction to Energy 0.129351 Eh
Thermal correction to Enthalpy 0.130295 Eh
Thermal correction to Gibbs Free Energy 0.086138 Eh
Sum of electronic and zero-point Energies -780.132189 Eh
Sum of electronic and thermal Energies -780.123051 Eh
Sum of electronic and thermal Enthalpies -780.122107 Eh
Sum of electronic and thermal Free Energies -780.166264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7512 2.1707 1.4218 7.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0782 -53.7054 -60.2186 1.8017 -0.7126 1.2183

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