GENERAL INFO

Title: 000197544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 3 N 2 O 5 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: -1839.47712361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 -0.0860 1.6470 1.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7220 -183.5857 -190.6382 -9.5740 -35.3726 -2.3942

JOB |

Energies

Energy Value Units
SCF Done: -1839.47714236 Eh
Zero-point correction 0.323807 Eh
Thermal correction to Energy 0.350167 Eh
Thermal correction to Enthalpy 0.351111 Eh
Thermal correction to Gibbs Free Energy 0.264184 Eh
Sum of electronic and zero-point Energies -1839.153335 Eh
Sum of electronic and thermal Energies -1839.126975 Eh
Sum of electronic and thermal Enthalpies -1839.126031 Eh
Sum of electronic and thermal Free Energies -1839.212958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4703 -1.5492 -0.6998 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6321 -178.8829 -183.3485 41.9552 1.0051 -5.5569

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