GENERAL INFO

Title: 000058258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1544.93238363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9370 -6.7707 -0.5101 8.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7720 -151.3420 -149.7965 -3.9475 -2.9183 2.0855

JOB |

Energies

Energy Value Units
SCF Done: -1544.93244527 Eh
Zero-point correction 0.330383 Eh
Thermal correction to Energy 0.352693 Eh
Thermal correction to Enthalpy 0.353637 Eh
Thermal correction to Gibbs Free Energy 0.278500 Eh
Sum of electronic and zero-point Energies -1544.602062 Eh
Sum of electronic and thermal Energies -1544.579752 Eh
Sum of electronic and thermal Enthalpies -1544.578808 Eh
Sum of electronic and thermal Free Energies -1544.653945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0486 6.6995 -0.3251 8.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5986 -151.9237 -150.3861 5.7689 2.2770 2.3634

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