GENERAL INFO

Title: 000200584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1716.63207096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7255 0.4763 2.9811 4.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3866 -139.2742 -170.3848 -0.3994 7.3960 0.4450

JOB |

Energies

Energy Value Units
SCF Done: -1716.63201640 Eh
Zero-point correction 0.367382 Eh
Thermal correction to Energy 0.390540 Eh
Thermal correction to Enthalpy 0.391484 Eh
Thermal correction to Gibbs Free Energy 0.312466 Eh
Sum of electronic and zero-point Energies -1716.264635 Eh
Sum of electronic and thermal Energies -1716.241477 Eh
Sum of electronic and thermal Enthalpies -1716.240532 Eh
Sum of electronic and thermal Free Energies -1716.319551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8657 0.7017 -2.7499 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4118 -139.5049 -168.9522 -0.3009 8.0472 2.5029

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