GENERAL INFO

Title: 000139685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2 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: -745.573783957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7729 4.6381 0.0039 5.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4898 -57.2567 -64.7947 7.9375 0.0058 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -745.573763337 Eh
Zero-point correction 0.162935 Eh
Thermal correction to Energy 0.174505 Eh
Thermal correction to Enthalpy 0.175449 Eh
Thermal correction to Gibbs Free Energy 0.126685 Eh
Sum of electronic and zero-point Energies -745.410828 Eh
Sum of electronic and thermal Energies -745.399258 Eh
Sum of electronic and thermal Enthalpies -745.398314 Eh
Sum of electronic and thermal Free Energies -745.447079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5685 4.7971 0.0002 5.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2256 -58.0814 -64.7947 7.5376 0.0000 0.0001

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