GENERAL INFO

Title: 000091774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 4 N 4 O 7 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: -2080.38405476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6656 0.4655 5.2207 7.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1402 -181.9432 -185.4881 12.2284 -22.5939 14.0042

JOB |

Energies

Energy Value Units
SCF Done: -2080.38404230 Eh
Zero-point correction 0.247564 Eh
Thermal correction to Energy 0.276233 Eh
Thermal correction to Enthalpy 0.277177 Eh
Thermal correction to Gibbs Free Energy 0.181926 Eh
Sum of electronic and zero-point Energies -2080.136478 Eh
Sum of electronic and thermal Energies -2080.107809 Eh
Sum of electronic and thermal Enthalpies -2080.106865 Eh
Sum of electronic and thermal Free Energies -2080.202117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7776 0.7511 5.0842 7.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7328 -191.1715 -178.1432 17.9871 18.0095 -13.4437

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