GENERAL INFO

Title: 000097102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 2 S 2
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: -1773.15787166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2728 4.0239 5.3994 7.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3596 -154.8584 -172.1340 3.6598 12.3455 -1.2878

JOB |

Energies

Energy Value Units
SCF Done: -1773.15781969 Eh
Zero-point correction 0.333888 Eh
Thermal correction to Energy 0.358706 Eh
Thermal correction to Enthalpy 0.359651 Eh
Thermal correction to Gibbs Free Energy 0.273542 Eh
Sum of electronic and zero-point Energies -1772.823932 Eh
Sum of electronic and thermal Energies -1772.799113 Eh
Sum of electronic and thermal Enthalpies -1772.798169 Eh
Sum of electronic and thermal Free Energies -1772.884278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4067 4.2379 -5.1469 7.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2676 -155.1753 -170.2319 -4.6746 12.0543 1.4891

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