GENERAL INFO

Title: 000241406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18FN5S
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: -1390.83800345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2179 2.6509 1.3304 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8316 -134.8338 -142.9520 -0.2434 -4.4382 0.2190

JOB |

Energies

Energy Value Units
SCF Done: -1390.83798653 Eh
Zero-point correction 0.319671 Eh
Thermal correction to Energy 0.341661 Eh
Thermal correction to Enthalpy 0.342605 Eh
Thermal correction to Gibbs Free Energy 0.264630 Eh
Sum of electronic and zero-point Energies -1390.518315 Eh
Sum of electronic and thermal Energies -1390.496326 Eh
Sum of electronic and thermal Enthalpies -1390.495381 Eh
Sum of electronic and thermal Free Energies -1390.573357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1654 2.5962 -1.5117 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8426 -134.9240 -142.8112 -0.5204 -3.9934 -0.7806

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