GENERAL INFO

Title: 000295980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O2S
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: -824.192889125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2123 1.8139 -0.6121 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3679 -62.7628 -71.0365 4.3243 5.1324 -0.0625

JOB |

Energies

Energy Value Units
SCF Done: -824.192905334 Eh
Zero-point correction 0.221553 Eh
Thermal correction to Energy 0.235755 Eh
Thermal correction to Enthalpy 0.236699 Eh
Thermal correction to Gibbs Free Energy 0.178476 Eh
Sum of electronic and zero-point Energies -823.971353 Eh
Sum of electronic and thermal Energies -823.957150 Eh
Sum of electronic and thermal Enthalpies -823.956206 Eh
Sum of electronic and thermal Free Energies -824.014429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 1.0341 -1.0406 2.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3156 -68.1946 -71.1728 -5.6493 -5.0770 -2.3731

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