GENERAL INFO

Title: 000056168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 N 4 O 4 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: -2264.00497750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9398 -1.9371 7.0996 7.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9773 -201.0930 -219.2094 -5.5654 2.8706 11.6411

JOB |

Energies

Energy Value Units
SCF Done: -2264.00493821 Eh
Zero-point correction 0.384912 Eh
Thermal correction to Energy 0.414288 Eh
Thermal correction to Enthalpy 0.415232 Eh
Thermal correction to Gibbs Free Energy 0.318605 Eh
Sum of electronic and zero-point Energies -2263.620026 Eh
Sum of electronic and thermal Energies -2263.590651 Eh
Sum of electronic and thermal Enthalpies -2263.589706 Eh
Sum of electronic and thermal Free Energies -2263.686334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 -7.4167 0.0017 7.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5296 -224.7419 -195.8926 5.8488 -3.9122 5.4733

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