GENERAL INFO

Title: 000150208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 1 N 4 O 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: -2190.98060634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2763 0.1310 -0.7040 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.1527 -205.0895 -178.4162 -11.1455 -3.0930 -1.7568

JOB |

Energies

Energy Value Units
SCF Done: -2190.98067627 Eh
Zero-point correction 0.415753 Eh
Thermal correction to Energy 0.447560 Eh
Thermal correction to Enthalpy 0.448504 Eh
Thermal correction to Gibbs Free Energy 0.349468 Eh
Sum of electronic and zero-point Energies -2190.564923 Eh
Sum of electronic and thermal Energies -2190.533117 Eh
Sum of electronic and thermal Enthalpies -2190.532173 Eh
Sum of electronic and thermal Free Energies -2190.631208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -0.6033 -0.6155 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9471 -200.7290 -180.8754 -1.6415 -0.0912 7.6031

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