GENERAL INFO

Title: 000038135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 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: -1624.43935977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9282 -0.2752 -2.7857 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6248 -119.5035 -140.7319 -9.0580 13.8681 0.9642

JOB |

Energies

Energy Value Units
SCF Done: -1624.43930432 Eh
Zero-point correction 0.299357 Eh
Thermal correction to Energy 0.317728 Eh
Thermal correction to Enthalpy 0.318672 Eh
Thermal correction to Gibbs Free Energy 0.250015 Eh
Sum of electronic and zero-point Energies -1624.139948 Eh
Sum of electronic and thermal Energies -1624.121576 Eh
Sum of electronic and thermal Enthalpies -1624.120632 Eh
Sum of electronic and thermal Free Energies -1624.189289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8403 -0.8625 2.7572 4.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4427 -122.8468 -141.0171 14.2424 11.8569 -1.1600

Report data Creative Commons License
This HTML file Creative Commons License