GENERAL INFO

Title: 000073141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 F 4 N 1 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: -1961.29909272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7195 -3.4865 4.6544 6.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4533 -160.3086 -130.7719 5.8997 -0.6538 3.6019

JOB |

Energies

Energy Value Units
SCF Done: -1961.29909346 Eh
Zero-point correction 0.185422 Eh
Thermal correction to Energy 0.206177 Eh
Thermal correction to Enthalpy 0.207121 Eh
Thermal correction to Gibbs Free Energy 0.132061 Eh
Sum of electronic and zero-point Energies -1961.113671 Eh
Sum of electronic and thermal Energies -1961.092916 Eh
Sum of electronic and thermal Enthalpies -1961.091972 Eh
Sum of electronic and thermal Free Energies -1961.167033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1789 3.7709 4.8307 6.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3768 -159.1073 -130.8219 7.5510 0.7542 -3.1836

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