GENERAL INFO

Title: 000006004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -778.061380315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7982 -1.2206 0.8808 5.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6907 -48.1549 -54.1226 -2.5441 0.9685 -2.4025

JOB |

Energies

Energy Value Units
SCF Done: -778.061384790 Eh
Zero-point correction 0.087835 Eh
Thermal correction to Energy 0.097487 Eh
Thermal correction to Enthalpy 0.098431 Eh
Thermal correction to Gibbs Free Energy 0.052211 Eh
Sum of electronic and zero-point Energies -777.973550 Eh
Sum of electronic and thermal Energies -777.963898 Eh
Sum of electronic and thermal Enthalpies -777.962953 Eh
Sum of electronic and thermal Free Energies -778.009174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 0.9497 -0.6844 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3966 -47.8272 -54.0206 2.0797 -0.7507 -2.5795

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