GENERAL INFO

Title: 000148170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 Cl 2 N 3 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: -2487.57463808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9115 4.3239 -1.5247 4.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5993 -208.1090 -225.5597 19.0382 -7.3983 -3.3855

JOB |

Energies

Energy Value Units
SCF Done: -2487.57461889 Eh
Zero-point correction 0.470720 Eh
Thermal correction to Energy 0.501139 Eh
Thermal correction to Enthalpy 0.502084 Eh
Thermal correction to Gibbs Free Energy 0.402924 Eh
Sum of electronic and zero-point Energies -2487.103899 Eh
Sum of electronic and thermal Energies -2487.073479 Eh
Sum of electronic and thermal Enthalpies -2487.072535 Eh
Sum of electronic and thermal Free Energies -2487.171695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8050 -4.4817 1.1538 4.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1470 -209.5356 -225.4137 -22.5666 7.5110 -2.6946

Report data Creative Commons License
This HTML file Creative Commons License