GENERAL INFO

Title: 000149807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 F 1 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: -1582.60816661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2668 -0.1779 1.3864 3.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2537 -158.2197 -154.4189 23.8648 -13.9257 4.8146

JOB |

Energies

Energy Value Units
SCF Done: -1582.60814998 Eh
Zero-point correction 0.314868 Eh
Thermal correction to Energy 0.339005 Eh
Thermal correction to Enthalpy 0.339949 Eh
Thermal correction to Gibbs Free Energy 0.258748 Eh
Sum of electronic and zero-point Energies -1582.293282 Eh
Sum of electronic and thermal Energies -1582.269145 Eh
Sum of electronic and thermal Enthalpies -1582.268201 Eh
Sum of electronic and thermal Free Energies -1582.349402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2073 0.5129 -1.4413 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6037 -152.1690 -156.4529 -8.6723 -18.4850 -2.7138

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