GENERAL INFO

Title: 000197655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 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: -1669.32051769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2892 1.3735 -0.2879 11.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0363 -160.7371 -158.6982 -18.9294 4.2693 -9.9415

JOB |

Energies

Energy Value Units
SCF Done: -1669.32050717 Eh
Zero-point correction 0.327535 Eh
Thermal correction to Energy 0.353730 Eh
Thermal correction to Enthalpy 0.354674 Eh
Thermal correction to Gibbs Free Energy 0.269032 Eh
Sum of electronic and zero-point Energies -1668.992973 Eh
Sum of electronic and thermal Energies -1668.966778 Eh
Sum of electronic and thermal Enthalpies -1668.965833 Eh
Sum of electronic and thermal Free Energies -1669.051475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3097 1.2210 -0.1122 11.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7911 -159.6230 -158.8640 -17.4190 3.7005 -10.2911

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