GENERAL INFO

Title: 000275371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22FN7O3S
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: -1842.06681215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9528 -5.0995 0.5985 7.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7280 -198.9812 -175.8370 14.9341 2.8185 -3.3677

JOB |

Energies

Energy Value Units
SCF Done: -1842.06686336 Eh
Zero-point correction 0.401665 Eh
Thermal correction to Energy 0.432707 Eh
Thermal correction to Enthalpy 0.433651 Eh
Thermal correction to Gibbs Free Energy 0.334205 Eh
Sum of electronic and zero-point Energies -1841.665199 Eh
Sum of electronic and thermal Energies -1841.634156 Eh
Sum of electronic and thermal Enthalpies -1841.633212 Eh
Sum of electronic and thermal Free Energies -1841.732659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9445 -5.1273 -0.3910 7.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6433 -197.8528 -176.2738 -12.4335 8.7803 4.5367

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