GENERAL INFO

Title: 000074294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 F 3 N 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: -1828.59014344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8625 -0.8978 -0.9100 6.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1884 -127.9795 -146.9752 13.9194 2.8444 2.8789

JOB |

Energies

Energy Value Units
SCF Done: -1828.59018982 Eh
Zero-point correction 0.253142 Eh
Thermal correction to Energy 0.271851 Eh
Thermal correction to Enthalpy 0.272795 Eh
Thermal correction to Gibbs Free Energy 0.204648 Eh
Sum of electronic and zero-point Energies -1828.337048 Eh
Sum of electronic and thermal Energies -1828.318339 Eh
Sum of electronic and thermal Enthalpies -1828.317395 Eh
Sum of electronic and thermal Free Energies -1828.385542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5424 2.1183 0.8952 6.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0645 -123.7544 -146.9608 -7.7543 -2.5008 3.0405

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