GENERAL INFO

Title: 000081178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 4 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: -1205.04692971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1230 -5.6250 2.4755 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0986 -117.6808 -123.8027 -18.0536 -0.4367 4.1278

JOB |

Energies

Energy Value Units
SCF Done: -1205.04691806 Eh
Zero-point correction 0.306692 Eh
Thermal correction to Energy 0.327131 Eh
Thermal correction to Enthalpy 0.328075 Eh
Thermal correction to Gibbs Free Energy 0.254199 Eh
Sum of electronic and zero-point Energies -1204.740226 Eh
Sum of electronic and thermal Energies -1204.719787 Eh
Sum of electronic and thermal Enthalpies -1204.718843 Eh
Sum of electronic and thermal Free Energies -1204.792719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1824 3.8163 -2.4687 6.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0905 -98.7405 -123.7157 16.4442 -1.0523 3.8308

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