GENERAL INFO

Title: 000070413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1700.66033629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7601 -2.4694 -3.1645 5.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0999 -143.1903 -147.4442 0.7450 -3.0870 -8.8370

JOB |

Energies

Energy Value Units
SCF Done: -1700.66037135 Eh
Zero-point correction 0.322321 Eh
Thermal correction to Energy 0.343809 Eh
Thermal correction to Enthalpy 0.344753 Eh
Thermal correction to Gibbs Free Energy 0.269629 Eh
Sum of electronic and zero-point Energies -1700.338050 Eh
Sum of electronic and thermal Energies -1700.316562 Eh
Sum of electronic and thermal Enthalpies -1700.315618 Eh
Sum of electronic and thermal Free Energies -1700.390742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3701 -3.1031 -3.0419 5.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7229 -147.8284 -142.6062 -0.8912 -3.4756 -9.1200

Report data Creative Commons License
This HTML file Creative Commons License