GENERAL INFO

Title: 000083614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1 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: -1715.47502898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6521 1.2300 0.4667 1.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7893 -161.1472 -157.0538 11.4861 -5.6119 -13.8941

JOB |

Energies

Energy Value Units
SCF Done: -1715.47512087 Eh
Zero-point correction 0.350558 Eh
Thermal correction to Energy 0.371807 Eh
Thermal correction to Enthalpy 0.372751 Eh
Thermal correction to Gibbs Free Energy 0.298810 Eh
Sum of electronic and zero-point Energies -1715.124563 Eh
Sum of electronic and thermal Energies -1715.103314 Eh
Sum of electronic and thermal Enthalpies -1715.102370 Eh
Sum of electronic and thermal Free Energies -1715.176311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5139 -1.1643 -0.7317 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8064 -152.1650 -162.9400 -13.0243 1.3107 -13.2326

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