GENERAL INFO

Title: 000086429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 4 N 3 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: -1651.85582207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7817 -1.0261 -2.5971 5.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9065 -155.1519 -147.5168 -9.6768 -1.1556 7.0401

JOB |

Energies

Energy Value Units
SCF Done: -1651.85585099 Eh
Zero-point correction 0.255629 Eh
Thermal correction to Energy 0.279025 Eh
Thermal correction to Enthalpy 0.279969 Eh
Thermal correction to Gibbs Free Energy 0.198143 Eh
Sum of electronic and zero-point Energies -1651.600222 Eh
Sum of electronic and thermal Energies -1651.576826 Eh
Sum of electronic and thermal Enthalpies -1651.575882 Eh
Sum of electronic and thermal Free Energies -1651.657708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2158 -0.6806 -1.7311 5.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2484 -157.1995 -141.3110 -8.7636 3.5157 -4.3309

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