GENERAL INFO

Title: 000034639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 3 O 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: -1946.51702238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1474 -4.4500 -2.7155 5.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3301 -165.3690 -168.0355 -5.7285 4.7904 -12.3603

JOB |

Energies

Energy Value Units
SCF Done: -1946.51702564 Eh
Zero-point correction 0.384397 Eh
Thermal correction to Energy 0.409757 Eh
Thermal correction to Enthalpy 0.410702 Eh
Thermal correction to Gibbs Free Energy 0.325820 Eh
Sum of electronic and zero-point Energies -1946.132629 Eh
Sum of electronic and thermal Energies -1946.107268 Eh
Sum of electronic and thermal Enthalpies -1946.106324 Eh
Sum of electronic and thermal Free Energies -1946.191206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2532 5.2540 1.6170 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9585 -167.6528 -162.5066 3.3375 -4.4792 -12.2566

Report data Creative Commons License
This HTML file Creative Commons License