GENERAL INFO

Title: 000122845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 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: -1774.66169198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7480 -4.8991 1.3717 9.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4512 -151.4666 -149.7919 32.8855 -1.7163 5.4256

JOB |

Energies

Energy Value Units
SCF Done: -1774.66167196 Eh
Zero-point correction 0.304918 Eh
Thermal correction to Energy 0.326864 Eh
Thermal correction to Enthalpy 0.327808 Eh
Thermal correction to Gibbs Free Energy 0.251332 Eh
Sum of electronic and zero-point Energies -1774.356754 Eh
Sum of electronic and thermal Energies -1774.334808 Eh
Sum of electronic and thermal Enthalpies -1774.333864 Eh
Sum of electronic and thermal Free Energies -1774.410340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0162 -4.4257 -1.4410 9.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2171 -149.0237 -149.9079 -33.2021 -2.9369 -5.9905

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