GENERAL INFO

Title: 000001526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 3 N 5 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: -2082.48283140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9037 -3.0929 -4.6016 9.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3550 -191.8317 -194.0517 -3.1989 -17.6203 -14.2169

JOB |

Energies

Energy Value Units
SCF Done: -2082.48291912 Eh
Zero-point correction 0.401481 Eh
Thermal correction to Energy 0.436097 Eh
Thermal correction to Enthalpy 0.437041 Eh
Thermal correction to Gibbs Free Energy 0.331692 Eh
Sum of electronic and zero-point Energies -2082.081438 Eh
Sum of electronic and thermal Energies -2082.046822 Eh
Sum of electronic and thermal Enthalpies -2082.045878 Eh
Sum of electronic and thermal Free Energies -2082.151227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2994 1.0129 4.8288 9.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2635 -184.6374 -201.0912 -5.5707 18.2365 -9.7153

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