GENERAL INFO

Title: 000091698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1203.88459535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 -1.7347 3.8448 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7967 -112.4477 -125.1613 5.5099 10.1718 -1.6271

JOB |

Energies

Energy Value Units
SCF Done: -1203.88456715 Eh
Zero-point correction 0.284607 Eh
Thermal correction to Energy 0.304951 Eh
Thermal correction to Enthalpy 0.305895 Eh
Thermal correction to Gibbs Free Energy 0.232277 Eh
Sum of electronic and zero-point Energies -1203.599960 Eh
Sum of electronic and thermal Energies -1203.579616 Eh
Sum of electronic and thermal Enthalpies -1203.578672 Eh
Sum of electronic and thermal Free Energies -1203.652290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6253 -2.7583 -3.0395 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6483 -112.3507 -122.4595 -1.4278 11.6672 -0.7922

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