GENERAL INFO

Title: 000232952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22ClNO2S
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: -1989.47375893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5871 -2.0125 -2.8432 4.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8580 -173.7750 -185.4396 9.6934 14.5011 -5.9448

JOB |

Energies

Energy Value Units
SCF Done: -1989.47367439 Eh
Zero-point correction 0.400896 Eh
Thermal correction to Energy 0.426949 Eh
Thermal correction to Enthalpy 0.427893 Eh
Thermal correction to Gibbs Free Energy 0.340467 Eh
Sum of electronic and zero-point Energies -1989.072779 Eh
Sum of electronic and thermal Energies -1989.046726 Eh
Sum of electronic and thermal Enthalpies -1989.045781 Eh
Sum of electronic and thermal Free Energies -1989.133207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9579 -1.7642 2.6392 4.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2363 -171.7164 -183.8672 -7.9618 12.0691 4.5046

Report data Creative Commons License
This HTML file Creative Commons License