GENERAL INFO

Title: 000033163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21992
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: -745.671625923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1688 1.9394 0.4184 1.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0918 -52.9214 -59.6478 1.1378 -9.8491 -1.1197

JOB |

Energies

Energy Value Units
SCF Done: -745.671643241 Eh
Zero-point correction 0.166413 Eh
Thermal correction to Energy 0.177676 Eh
Thermal correction to Enthalpy 0.178620 Eh
Thermal correction to Gibbs Free Energy 0.127513 Eh
Sum of electronic and zero-point Energies -745.505230 Eh
Sum of electronic and thermal Energies -745.493967 Eh
Sum of electronic and thermal Enthalpies -745.493023 Eh
Sum of electronic and thermal Free Energies -745.544131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 1.9659 -0.2706 1.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9625 -52.9228 -59.5965 -0.4519 -9.7533 1.5931

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