GENERAL INFO

Title: 000013336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 F 6 N 2 O 4 S 2
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: -2340.68815779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0186 -0.0002 0.6050 0.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8905 -195.4534 -190.4054 -12.5940 0.1625 0.0743

JOB |

Energies

Energy Value Units
SCF Done: -2340.68813750 Eh
Zero-point correction 0.188337 Eh
Thermal correction to Energy 0.214072 Eh
Thermal correction to Enthalpy 0.215016 Eh
Thermal correction to Gibbs Free Energy 0.125020 Eh
Sum of electronic and zero-point Energies -2340.499800 Eh
Sum of electronic and thermal Energies -2340.474066 Eh
Sum of electronic and thermal Enthalpies -2340.473122 Eh
Sum of electronic and thermal Free Energies -2340.563117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 0.6047 -0.0213 0.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7300 -190.0633 -187.6157 0.1278 9.2677 0.0224

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