GENERAL INFO

Title: 000180831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -1871.06996007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0437 -6.5862 -6.6838 11.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5364 -167.3547 -162.3064 2.4806 9.6552 1.2207

JOB |

Energies

Energy Value Units
SCF Done: -1871.06988362 Eh
Zero-point correction 0.237017 Eh
Thermal correction to Energy 0.262292 Eh
Thermal correction to Enthalpy 0.263237 Eh
Thermal correction to Gibbs Free Energy 0.175327 Eh
Sum of electronic and zero-point Energies -1870.832867 Eh
Sum of electronic and thermal Energies -1870.807591 Eh
Sum of electronic and thermal Enthalpies -1870.806647 Eh
Sum of electronic and thermal Free Energies -1870.894556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1964 8.8229 -2.8860 11.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2797 -160.7444 -167.9233 -14.0057 -2.7036 2.3853

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