GENERAL INFO

Title: 000189412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 F 6 N 1 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: -1859.38634164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0871 -8.7697 0.3569 10.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9986 -167.6449 -177.9872 -9.4808 7.7841 0.9081

JOB |

Energies

Energy Value Units
SCF Done: -1859.38627254 Eh
Zero-point correction 0.307955 Eh
Thermal correction to Energy 0.334604 Eh
Thermal correction to Enthalpy 0.335548 Eh
Thermal correction to Gibbs Free Energy 0.243885 Eh
Sum of electronic and zero-point Energies -1859.078318 Eh
Sum of electronic and thermal Energies -1859.051669 Eh
Sum of electronic and thermal Enthalpies -1859.050725 Eh
Sum of electronic and thermal Free Energies -1859.142387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9679 7.3451 0.6510 10.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4653 -173.5923 -179.8128 -10.8644 -7.9549 -3.4657

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