GENERAL INFO

Title: 000068398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -895.815166798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4118 1.3634 -0.6862 5.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6894 -68.1327 -72.9258 4.1440 -2.5522 -2.7225

JOB |

Energies

Energy Value Units
SCF Done: -895.815167201 Eh
Zero-point correction 0.171754 Eh
Thermal correction to Energy 0.185566 Eh
Thermal correction to Enthalpy 0.186510 Eh
Thermal correction to Gibbs Free Energy 0.129405 Eh
Sum of electronic and zero-point Energies -895.643414 Eh
Sum of electronic and thermal Energies -895.629602 Eh
Sum of electronic and thermal Enthalpies -895.628657 Eh
Sum of electronic and thermal Free Energies -895.685762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4311 1.3118 -0.6324 5.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7798 -68.0253 -72.8498 3.5053 -2.1961 -2.8214

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