GENERAL INFO

Title: 000111953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 2 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1688.20719655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3302 -13.5770 1.7224 15.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7996 -130.0946 -137.3960 4.5609 -11.6405 -7.1002

JOB |

Energies

Energy Value Units
SCF Done: -1688.20724545 Eh
Zero-point correction 0.304259 Eh
Thermal correction to Energy 0.329693 Eh
Thermal correction to Enthalpy 0.330637 Eh
Thermal correction to Gibbs Free Energy 0.244972 Eh
Sum of electronic and zero-point Energies -1687.902987 Eh
Sum of electronic and thermal Energies -1687.877553 Eh
Sum of electronic and thermal Enthalpies -1687.876608 Eh
Sum of electronic and thermal Free Energies -1687.962273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3268 14.1312 0.8560 15.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3774 -125.8079 -139.3794 -8.5854 10.0100 -6.5413

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