GENERAL INFO

Title: 000149492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 N 3 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: -1942.82143299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8446 -2.2517 2.1623 6.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7334 -155.4244 -166.8022 13.2165 -10.1673 1.3750

JOB |

Energies

Energy Value Units
SCF Done: -1942.82139462 Eh
Zero-point correction 0.313668 Eh
Thermal correction to Energy 0.338169 Eh
Thermal correction to Enthalpy 0.339113 Eh
Thermal correction to Gibbs Free Energy 0.256041 Eh
Sum of electronic and zero-point Energies -1942.507726 Eh
Sum of electronic and thermal Energies -1942.483226 Eh
Sum of electronic and thermal Enthalpies -1942.482281 Eh
Sum of electronic and thermal Free Energies -1942.565354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0610 -0.3949 2.6489 6.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0321 -154.6880 -166.6585 -4.4251 -11.3768 -3.7400

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