GENERAL INFO

Title: 000063281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 1 N 2 O 1 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: -1850.62575574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1394 -1.3497 1.5869 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2061 -150.8115 -158.5173 -11.6146 -5.9471 -0.9033

JOB |

Energies

Energy Value Units
SCF Done: -1850.62572965 Eh
Zero-point correction 0.302523 Eh
Thermal correction to Energy 0.324607 Eh
Thermal correction to Enthalpy 0.325551 Eh
Thermal correction to Gibbs Free Energy 0.245983 Eh
Sum of electronic and zero-point Energies -1850.323206 Eh
Sum of electronic and thermal Energies -1850.301123 Eh
Sum of electronic and thermal Enthalpies -1850.300179 Eh
Sum of electronic and thermal Free Energies -1850.379747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2118 -0.4854 -1.9100 3.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3177 -147.2583 -156.9158 12.7842 -4.2927 1.1783

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