GENERAL INFO

Title: 000170377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 2 N 1 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: -2484.66805004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7139 2.2597 0.3939 3.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6217 -162.3562 -196.2882 -18.9304 -8.0352 -8.1136

JOB |

Energies

Energy Value Units
SCF Done: -2484.66791908 Eh
Zero-point correction 0.360831 Eh
Thermal correction to Energy 0.389457 Eh
Thermal correction to Enthalpy 0.390401 Eh
Thermal correction to Gibbs Free Energy 0.292940 Eh
Sum of electronic and zero-point Energies -2484.307088 Eh
Sum of electronic and thermal Energies -2484.278462 Eh
Sum of electronic and thermal Enthalpies -2484.277518 Eh
Sum of electronic and thermal Free Energies -2484.374979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6063 -2.4129 -0.1164 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1801 -164.4694 -193.5170 -18.3025 5.9609 14.0136

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