GENERAL INFO

Title: 000103788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1 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: -669.369340917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4617 1.7147 3.1697 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6138 -48.8226 -51.8474 0.8845 0.8708 -0.6261

JOB |

Energies

Energy Value Units
SCF Done: -669.369336446 Eh
Zero-point correction 0.138558 Eh
Thermal correction to Energy 0.148523 Eh
Thermal correction to Enthalpy 0.149467 Eh
Thermal correction to Gibbs Free Energy 0.101632 Eh
Sum of electronic and zero-point Energies -669.230778 Eh
Sum of electronic and thermal Energies -669.220813 Eh
Sum of electronic and thermal Enthalpies -669.219869 Eh
Sum of electronic and thermal Free Energies -669.267705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5685 -1.5075 3.1902 4.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7833 -48.3482 -51.6404 -0.3490 -1.8496 0.2155

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