GENERAL INFO

Title: 000054105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 O 1 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: -1699.55721144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2005 1.0441 0.4685 1.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6053 -158.9655 -138.7451 1.7700 1.6154 -0.7195

JOB |

Energies

Energy Value Units
SCF Done: -1699.55733166 Eh
Zero-point correction 0.301312 Eh
Thermal correction to Energy 0.322073 Eh
Thermal correction to Enthalpy 0.323018 Eh
Thermal correction to Gibbs Free Energy 0.249697 Eh
Sum of electronic and zero-point Energies -1699.256019 Eh
Sum of electronic and thermal Energies -1699.235258 Eh
Sum of electronic and thermal Enthalpies -1699.234314 Eh
Sum of electronic and thermal Free Energies -1699.307634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8400 0.7707 -0.2234 1.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5277 -143.0120 -139.6098 -18.3030 -2.2094 -2.9524

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