GENERAL INFO

Title: 000003361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 1 N 6 O 7 S 2
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: -2331.91960269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7072 2.7146 2.5912 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5430 -179.6984 -198.2488 11.5413 -45.1791 -8.8427

JOB |

Energies

Energy Value Units
SCF Done: -2331.91949662 Eh
Zero-point correction 0.355025 Eh
Thermal correction to Energy 0.387597 Eh
Thermal correction to Enthalpy 0.388541 Eh
Thermal correction to Gibbs Free Energy 0.285058 Eh
Sum of electronic and zero-point Energies -2331.564472 Eh
Sum of electronic and thermal Energies -2331.531900 Eh
Sum of electronic and thermal Enthalpies -2331.530956 Eh
Sum of electronic and thermal Free Energies -2331.634439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6090 -3.8035 -0.5807 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5393 -189.6260 -190.5295 14.0590 45.8136 -11.4010

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