GENERAL INFO

Title: 000082580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 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: -1908.30714304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0290 1.1902 6.2095 7.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0318 -157.5103 -180.3896 31.4279 -14.5547 10.5884

JOB |

Energies

Energy Value Units
SCF Done: -1908.30708337 Eh
Zero-point correction 0.374331 Eh
Thermal correction to Energy 0.399989 Eh
Thermal correction to Enthalpy 0.400934 Eh
Thermal correction to Gibbs Free Energy 0.315450 Eh
Sum of electronic and zero-point Energies -1907.932752 Eh
Sum of electronic and thermal Energies -1907.907094 Eh
Sum of electronic and thermal Enthalpies -1907.906150 Eh
Sum of electronic and thermal Free Energies -1907.991633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0029 2.1214 -5.9699 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5940 -154.4625 -182.8616 -29.2957 -19.1404 -7.8409

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