GENERAL INFO

Title: 000202932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1702.88971486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0614 -0.3495 0.6453 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9087 -143.5344 -139.7209 0.1667 7.4038 4.3878

JOB |

Energies

Energy Value Units
SCF Done: -1702.88953533 Eh
Zero-point correction 0.355937 Eh
Thermal correction to Energy 0.376531 Eh
Thermal correction to Enthalpy 0.377475 Eh
Thermal correction to Gibbs Free Energy 0.305997 Eh
Sum of electronic and zero-point Energies -1702.533598 Eh
Sum of electronic and thermal Energies -1702.513004 Eh
Sum of electronic and thermal Enthalpies -1702.512060 Eh
Sum of electronic and thermal Free Energies -1702.583538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0816 -0.8635 0.9552 1.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1351 -146.0794 -145.8152 -4.1220 0.0337 10.4757

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