GENERAL INFO

Title: 000168183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -856.573282239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 1.5213 -0.0081 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6492 -62.5213 -68.3847 -21.9569 0.0365 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -856.573281210 Eh
Zero-point correction 0.144818 Eh
Thermal correction to Energy 0.157251 Eh
Thermal correction to Enthalpy 0.158195 Eh
Thermal correction to Gibbs Free Energy 0.103957 Eh
Sum of electronic and zero-point Energies -856.428463 Eh
Sum of electronic and thermal Energies -856.416030 Eh
Sum of electronic and thermal Enthalpies -856.415086 Eh
Sum of electronic and thermal Free Energies -856.469324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2534 1.5311 0.0039 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8014 -62.8003 -68.3847 21.5348 -0.0056 0.0048

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