GENERAL INFO

Title: 000112692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3 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: -1012.15227013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9161 5.4136 -0.7416 6.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3750 -91.2998 -97.9451 -15.6335 1.4362 -0.0938

JOB |

Energies

Energy Value Units
SCF Done: -1012.15225292 Eh
Zero-point correction 0.220349 Eh
Thermal correction to Energy 0.234535 Eh
Thermal correction to Enthalpy 0.235479 Eh
Thermal correction to Gibbs Free Energy 0.180030 Eh
Sum of electronic and zero-point Energies -1011.931904 Eh
Sum of electronic and thermal Energies -1011.917718 Eh
Sum of electronic and thermal Enthalpies -1011.916774 Eh
Sum of electronic and thermal Free Energies -1011.972223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0753 5.3308 -0.4085 6.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7463 -89.3853 -97.8692 -14.3108 0.5538 -0.3997

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