GENERAL INFO

Title: 000271925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FN6O3S
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: -1786.77582588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9396 -6.8288 -2.4537 7.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3648 -204.1453 -184.0331 3.0504 0.0099 -10.6593

JOB |

Energies

Energy Value Units
SCF Done: -1786.77582088 Eh
Zero-point correction 0.384509 Eh
Thermal correction to Energy 0.414232 Eh
Thermal correction to Enthalpy 0.415176 Eh
Thermal correction to Gibbs Free Energy 0.318724 Eh
Sum of electronic and zero-point Energies -1786.391312 Eh
Sum of electronic and thermal Energies -1786.361589 Eh
Sum of electronic and thermal Enthalpies -1786.360645 Eh
Sum of electronic and thermal Free Energies -1786.457097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1849 7.1361 -0.4759 7.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0161 -203.2318 -180.3119 3.9264 0.4651 3.6187

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