GENERAL INFO

Title: 000170409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2001.90388764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5124 5.9470 -0.3152 8.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2889 -171.3538 -171.6671 -9.0890 -15.7311 -8.9418

JOB |

Energies

Energy Value Units
SCF Done: -2001.90388549 Eh
Zero-point correction 0.329811 Eh
Thermal correction to Energy 0.355260 Eh
Thermal correction to Enthalpy 0.356204 Eh
Thermal correction to Gibbs Free Energy 0.270501 Eh
Sum of electronic and zero-point Energies -2001.574075 Eh
Sum of electronic and thermal Energies -2001.548625 Eh
Sum of electronic and thermal Enthalpies -2001.547681 Eh
Sum of electronic and thermal Free Energies -2001.633384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2331 6.1965 -0.2669 8.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7396 -169.2241 -171.6611 -10.1001 -15.1057 -9.7420

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