GENERAL INFO

Title: 000179312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 F 9 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: -2555.17708037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4023 0.9814 -1.0103 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6019 -189.0591 -192.2633 1.0997 8.9547 -6.0618

JOB |

Energies

Energy Value Units
SCF Done: -2555.17700869 Eh
Zero-point correction 0.241417 Eh
Thermal correction to Energy 0.268959 Eh
Thermal correction to Enthalpy 0.269903 Eh
Thermal correction to Gibbs Free Energy 0.180016 Eh
Sum of electronic and zero-point Energies -2554.935591 Eh
Sum of electronic and thermal Energies -2554.908050 Eh
Sum of electronic and thermal Enthalpies -2554.907106 Eh
Sum of electronic and thermal Free Energies -2554.996993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4483 0.3816 1.3063 1.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1736 -196.8904 -184.9983 -9.5489 -4.7452 1.8826

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