GENERAL INFO

Title: 000275073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22FN5O3S
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: -1808.81281330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 5.0572 1.2481 5.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4728 -202.2394 -195.8960 21.2723 12.0697 -8.4828

JOB |

Energies

Energy Value Units
SCF Done: -1808.81280529 Eh
Zero-point correction 0.404340 Eh
Thermal correction to Energy 0.434526 Eh
Thermal correction to Enthalpy 0.435470 Eh
Thermal correction to Gibbs Free Energy 0.337032 Eh
Sum of electronic and zero-point Energies -1808.408466 Eh
Sum of electronic and thermal Energies -1808.378280 Eh
Sum of electronic and thermal Enthalpies -1808.377335 Eh
Sum of electronic and thermal Free Energies -1808.475773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2962 -5.0908 -0.9321 5.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9927 -200.8331 -194.7645 -20.3218 -10.6279 -7.4357

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