GENERAL INFO

Title: 000101525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -2119.62156594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3204 -0.7428 1.6370 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5188 -182.6835 -195.3955 16.5239 16.4916 -5.2479

JOB |

Energies

Energy Value Units
SCF Done: -2119.62147423 Eh
Zero-point correction 0.274252 Eh
Thermal correction to Energy 0.305120 Eh
Thermal correction to Enthalpy 0.306064 Eh
Thermal correction to Gibbs Free Energy 0.204250 Eh
Sum of electronic and zero-point Energies -2119.347222 Eh
Sum of electronic and thermal Energies -2119.316354 Eh
Sum of electronic and thermal Enthalpies -2119.315410 Eh
Sum of electronic and thermal Free Energies -2119.417224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4573 -0.3438 1.6542 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6034 -185.4299 -194.5934 19.1200 13.6214 -8.7820

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