GENERAL INFO

Title: 000173982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2041.74461550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5075 -2.2562 1.2536 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8897 -146.8791 -174.4624 -7.7481 11.2769 -12.5481

JOB |

Energies

Energy Value Units
SCF Done: -2041.74462187 Eh
Zero-point correction 0.374509 Eh
Thermal correction to Energy 0.401181 Eh
Thermal correction to Enthalpy 0.402125 Eh
Thermal correction to Gibbs Free Energy 0.315532 Eh
Sum of electronic and zero-point Energies -2041.370112 Eh
Sum of electronic and thermal Energies -2041.343441 Eh
Sum of electronic and thermal Enthalpies -2041.342497 Eh
Sum of electronic and thermal Free Energies -2041.429089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6385 2.5036 -0.0265 6.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3929 -143.1563 -179.7011 6.8445 -3.7120 -1.6729

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