GENERAL INFO

Title: 000150207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 1 N 4 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: -2115.86039876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2358 1.2381 -0.3053 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5320 -194.3287 -175.8582 -20.1676 2.3330 0.7707

JOB |

Energies

Energy Value Units
SCF Done: -2115.86034303 Eh
Zero-point correction 0.412044 Eh
Thermal correction to Energy 0.442643 Eh
Thermal correction to Enthalpy 0.443587 Eh
Thermal correction to Gibbs Free Energy 0.347772 Eh
Sum of electronic and zero-point Energies -2115.448299 Eh
Sum of electronic and thermal Energies -2115.417701 Eh
Sum of electronic and thermal Enthalpies -2115.416756 Eh
Sum of electronic and thermal Free Energies -2115.512571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9853 1.7793 0.1509 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9112 -187.3008 -178.0430 -6.6655 -7.3129 -4.8821

Report data Creative Commons License
This HTML file Creative Commons License