GENERAL INFO

Title: 000166584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 N 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: -1723.73078550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7196 1.8709 1.3275 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2533 -151.4415 -161.6181 -2.0678 12.7700 0.6632

JOB |

Energies

Energy Value Units
SCF Done: -1723.73076549 Eh
Zero-point correction 0.353329 Eh
Thermal correction to Energy 0.373231 Eh
Thermal correction to Enthalpy 0.374175 Eh
Thermal correction to Gibbs Free Energy 0.303586 Eh
Sum of electronic and zero-point Energies -1723.377437 Eh
Sum of electronic and thermal Energies -1723.357534 Eh
Sum of electronic and thermal Enthalpies -1723.356590 Eh
Sum of electronic and thermal Free Energies -1723.427180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7222 1.8009 -1.4188 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7383 -151.0197 -161.4220 2.1332 12.9671 -1.3146

Report data Creative Commons License
This HTML file Creative Commons License