GENERAL INFO

Title: 000275432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23FN6O3S
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: -1864.11517912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5006 -0.4333 3.1062 3.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5353 -202.5178 -194.9530 -13.6792 38.3064 -3.6536

JOB |

Energies

Energy Value Units
SCF Done: -1864.11512336 Eh
Zero-point correction 0.420735 Eh
Thermal correction to Energy 0.452568 Eh
Thermal correction to Enthalpy 0.453512 Eh
Thermal correction to Gibbs Free Energy 0.351670 Eh
Sum of electronic and zero-point Energies -1863.694388 Eh
Sum of electronic and thermal Energies -1863.662556 Eh
Sum of electronic and thermal Enthalpies -1863.661612 Eh
Sum of electronic and thermal Free Energies -1863.763454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5881 2.4284 -1.9150 3.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0342 -189.1655 -204.2242 33.1920 -17.9058 -3.8151

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