GENERAL INFO

Title: 000145477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2 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: -975.062776020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7349 -4.8817 4.0494 6.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0340 -97.3572 -97.3479 5.7533 -4.6906 7.1605

JOB |

Energies

Energy Value Units
SCF Done: -975.062794714 Eh
Zero-point correction 0.220299 Eh
Thermal correction to Energy 0.236047 Eh
Thermal correction to Enthalpy 0.236991 Eh
Thermal correction to Gibbs Free Energy 0.175361 Eh
Sum of electronic and zero-point Energies -974.842496 Eh
Sum of electronic and thermal Energies -974.826748 Eh
Sum of electronic and thermal Enthalpies -974.825804 Eh
Sum of electronic and thermal Free Energies -974.887434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6941 -5.8587 -2.4588 6.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4922 -101.1218 -92.5594 5.8456 2.0880 -4.9442

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