GENERAL INFO

Title: 000209198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1429.96600119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 3.2509 -4.0769 6.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2659 -128.2893 -149.0623 -3.8671 -1.3668 0.1285

JOB |

Energies

Energy Value Units
SCF Done: -1429.96602896 Eh
Zero-point correction 0.278133 Eh
Thermal correction to Energy 0.299648 Eh
Thermal correction to Enthalpy 0.300592 Eh
Thermal correction to Gibbs Free Energy 0.225034 Eh
Sum of electronic and zero-point Energies -1429.687896 Eh
Sum of electronic and thermal Energies -1429.666381 Eh
Sum of electronic and thermal Enthalpies -1429.665437 Eh
Sum of electronic and thermal Free Energies -1429.740995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2373 -4.8991 2.2640 6.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2428 -133.4871 -144.7916 3.3666 3.4697 7.9598

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