GENERAL INFO

Title: 000180836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 6 N 2 O 4 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: -2060.44972249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7197 -6.1860 0.9026 12.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0596 -182.1365 -189.8859 39.0379 10.3191 -5.5463

JOB |

Energies

Energy Value Units
SCF Done: -2060.44972217 Eh
Zero-point correction 0.270125 Eh
Thermal correction to Energy 0.299565 Eh
Thermal correction to Enthalpy 0.300509 Eh
Thermal correction to Gibbs Free Energy 0.204722 Eh
Sum of electronic and zero-point Energies -2060.179598 Eh
Sum of electronic and thermal Energies -2060.150157 Eh
Sum of electronic and thermal Enthalpies -2060.149213 Eh
Sum of electronic and thermal Free Energies -2060.245001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7056 6.2050 0.9382 12.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8313 -182.4193 -189.8849 41.3498 -9.4309 5.8994

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