GENERAL INFO

Title: 000198157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 3 F 3 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: -2776.07237227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0016 2.9540 -4.0488 5.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7577 -151.2083 -158.4947 9.6113 11.7575 8.9793

JOB |

Energies

Energy Value Units
SCF Done: -2776.07241236 Eh
Zero-point correction 0.166907 Eh
Thermal correction to Energy 0.189870 Eh
Thermal correction to Enthalpy 0.190814 Eh
Thermal correction to Gibbs Free Energy 0.111808 Eh
Sum of electronic and zero-point Energies -2775.905505 Eh
Sum of electronic and thermal Energies -2775.882542 Eh
Sum of electronic and thermal Enthalpies -2775.881598 Eh
Sum of electronic and thermal Free Energies -2775.960605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3838 -3.4686 3.8962 5.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5023 -144.9795 -157.7104 2.7930 0.7292 13.5284

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