GENERAL INFO

Title: 000025968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17307
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: -1774.62345604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0124 0.4427 -1.4374 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7715 -152.7129 -153.3985 -0.8944 -6.6840 -13.8691

JOB |

Energies

Energy Value Units
SCF Done: -1774.62341049 Eh
Zero-point correction 0.303244 Eh
Thermal correction to Energy 0.324369 Eh
Thermal correction to Enthalpy 0.325313 Eh
Thermal correction to Gibbs Free Energy 0.253068 Eh
Sum of electronic and zero-point Energies -1774.320166 Eh
Sum of electronic and thermal Energies -1774.299041 Eh
Sum of electronic and thermal Enthalpies -1774.298097 Eh
Sum of electronic and thermal Free Energies -1774.370343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5528 -0.2922 2.5656 5.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0630 -158.0343 -143.5496 5.8769 -9.2405 11.3563

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