GENERAL INFO

Title: 000056069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 4 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: -1900.17648518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2037 0.6346 6.0795 10.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3039 -187.6398 -173.7301 18.1192 1.2022 -4.8383

JOB |

Energies

Energy Value Units
SCF Done: -1900.17648293 Eh
Zero-point correction 0.290656 Eh
Thermal correction to Energy 0.318777 Eh
Thermal correction to Enthalpy 0.319722 Eh
Thermal correction to Gibbs Free Energy 0.228160 Eh
Sum of electronic and zero-point Energies -1899.885827 Eh
Sum of electronic and thermal Energies -1899.857706 Eh
Sum of electronic and thermal Enthalpies -1899.856761 Eh
Sum of electronic and thermal Free Energies -1899.948323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9818 0.4233 6.3852 10.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6147 -187.2069 -175.7308 19.6840 -1.2990 5.2589

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