GENERAL INFO

Title: 000229969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21ClN2S
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: -1779.02226417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 -0.2819 -0.4849 0.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8598 -162.8740 -154.8749 6.1930 4.7732 7.6196

JOB |

Energies

Energy Value Units
SCF Done: -1779.02224279 Eh
Zero-point correction 0.365629 Eh
Thermal correction to Energy 0.387706 Eh
Thermal correction to Enthalpy 0.388650 Eh
Thermal correction to Gibbs Free Energy 0.313311 Eh
Sum of electronic and zero-point Energies -1778.656614 Eh
Sum of electronic and thermal Energies -1778.634537 Eh
Sum of electronic and thermal Enthalpies -1778.633593 Eh
Sum of electronic and thermal Free Energies -1778.708932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -0.1813 -0.5146 0.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8181 -166.5642 -150.9392 3.4245 6.4429 4.5872

Report data Creative Commons License
This HTML file Creative Commons License