GENERAL INFO

Title: 000234790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2S
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: -823.038345355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5660 -2.9105 -1.2594 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9830 -75.5261 -69.4922 -1.2093 0.5069 -2.0296

JOB |

Energies

Energy Value Units
SCF Done: -823.038346218 Eh
Zero-point correction 0.199954 Eh
Thermal correction to Energy 0.213302 Eh
Thermal correction to Enthalpy 0.214247 Eh
Thermal correction to Gibbs Free Energy 0.155999 Eh
Sum of electronic and zero-point Energies -822.838392 Eh
Sum of electronic and thermal Energies -822.825044 Eh
Sum of electronic and thermal Enthalpies -822.824100 Eh
Sum of electronic and thermal Free Energies -822.882348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 2.9874 1.0686 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2801 -75.4898 -69.1212 1.8770 -0.5849 -1.4504

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