GENERAL INFO

Title: 000242651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15FN4OS
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: -1409.46782328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4707 1.1828 0.0897 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7317 -144.7246 -140.2017 -0.9679 -16.5456 -4.0478

JOB |

Energies

Energy Value Units
SCF Done: -1409.46778434 Eh
Zero-point correction 0.287102 Eh
Thermal correction to Energy 0.306009 Eh
Thermal correction to Enthalpy 0.306953 Eh
Thermal correction to Gibbs Free Energy 0.236135 Eh
Sum of electronic and zero-point Energies -1409.180683 Eh
Sum of electronic and thermal Energies -1409.161776 Eh
Sum of electronic and thermal Enthalpies -1409.160832 Eh
Sum of electronic and thermal Free Energies -1409.231650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4740 1.1102 -0.3922 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3767 -146.8005 -137.4370 -8.2359 -14.9906 -0.7851

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