GENERAL INFO

Title: 000282340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FN6O3S2
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: -2184.75126928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1951 5.2744 0.0912 11.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2624 -215.8246 -194.6887 -14.8624 5.8917 4.1014

JOB |

Energies

Energy Value Units
SCF Done: -2184.75126330 Eh
Zero-point correction 0.385704 Eh
Thermal correction to Energy 0.416057 Eh
Thermal correction to Enthalpy 0.417001 Eh
Thermal correction to Gibbs Free Energy 0.322350 Eh
Sum of electronic and zero-point Energies -2184.365560 Eh
Sum of electronic and thermal Energies -2184.335206 Eh
Sum of electronic and thermal Enthalpies -2184.334262 Eh
Sum of electronic and thermal Free Energies -2184.428913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1376 5.3786 -0.2573 11.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8340 -216.9840 -194.5078 13.9075 4.4518 -3.0030

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