GENERAL INFO

Title: 000180838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106516
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: -2060.44946132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7086 -6.9804 3.8624 12.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1249 -185.2374 -182.8643 19.2746 -17.9700 -3.9856

JOB |

Energies

Energy Value Units
SCF Done: -2060.44942279 Eh
Zero-point correction 0.269955 Eh
Thermal correction to Energy 0.299524 Eh
Thermal correction to Enthalpy 0.300469 Eh
Thermal correction to Gibbs Free Energy 0.203997 Eh
Sum of electronic and zero-point Energies -2060.179468 Eh
Sum of electronic and thermal Energies -2060.149898 Eh
Sum of electronic and thermal Enthalpies -2060.148954 Eh
Sum of electronic and thermal Free Energies -2060.245426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7345 -7.6687 2.0819 12.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1313 -178.9091 -188.6585 -29.9208 1.3909 2.6063

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