GENERAL INFO

Title: 000180795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 6 N 2 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: -1910.35025627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1439 -0.4865 -0.9032 9.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3024 -169.4536 -173.0420 7.5104 -17.0102 -1.6793

JOB |

Energies

Energy Value Units
SCF Done: -1910.35027864 Eh
Zero-point correction 0.265220 Eh
Thermal correction to Energy 0.291695 Eh
Thermal correction to Enthalpy 0.292639 Eh
Thermal correction to Gibbs Free Energy 0.203523 Eh
Sum of electronic and zero-point Energies -1910.085059 Eh
Sum of electronic and thermal Energies -1910.058584 Eh
Sum of electronic and thermal Enthalpies -1910.057640 Eh
Sum of electronic and thermal Free Energies -1910.146756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1642 -0.3099 -0.7691 9.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6924 -169.8070 -173.2392 9.8080 15.4218 -0.2748

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