GENERAL INFO

Title: 000225275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S
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: -1319.98738647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8221 3.6605 4.0276 5.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9655 -146.1807 -140.4502 2.2965 4.5943 -13.1402

JOB |

Energies

Energy Value Units
SCF Done: -1319.98734878 Eh
Zero-point correction 0.319184 Eh
Thermal correction to Energy 0.340477 Eh
Thermal correction to Enthalpy 0.341421 Eh
Thermal correction to Gibbs Free Energy 0.266720 Eh
Sum of electronic and zero-point Energies -1319.668164 Eh
Sum of electronic and thermal Energies -1319.646872 Eh
Sum of electronic and thermal Enthalpies -1319.645928 Eh
Sum of electronic and thermal Free Energies -1319.720628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9989 3.5532 -4.0398 5.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7204 -144.9446 -140.6470 -1.4720 3.7536 12.6651

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