GENERAL INFO

Title: 000128781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 O 6 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: -1770.16948314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0024 -5.4553 0.6094 5.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6496 -171.7468 -169.4798 -20.0918 -15.0562 -1.9919

JOB |

Energies

Energy Value Units
SCF Done: -1770.16948210 Eh
Zero-point correction 0.337520 Eh
Thermal correction to Energy 0.364413 Eh
Thermal correction to Enthalpy 0.365357 Eh
Thermal correction to Gibbs Free Energy 0.278129 Eh
Sum of electronic and zero-point Energies -1769.831962 Eh
Sum of electronic and thermal Energies -1769.805069 Eh
Sum of electronic and thermal Enthalpies -1769.804125 Eh
Sum of electronic and thermal Free Energies -1769.891353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9179 5.5099 0.3261 5.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0079 -172.2117 -169.3620 -22.1730 15.4342 2.0160

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