GENERAL INFO

Title: 000043602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 4 S 1
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: -1374.72972403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5563 -3.5371 -0.2627 7.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0044 -143.3250 -147.2308 2.4030 2.7967 -3.4753

JOB |

Energies

Energy Value Units
SCF Done: -1374.72970954 Eh
Zero-point correction 0.331891 Eh
Thermal correction to Energy 0.352883 Eh
Thermal correction to Enthalpy 0.353828 Eh
Thermal correction to Gibbs Free Energy 0.282204 Eh
Sum of electronic and zero-point Energies -1374.397819 Eh
Sum of electronic and thermal Energies -1374.376826 Eh
Sum of electronic and thermal Enthalpies -1374.375882 Eh
Sum of electronic and thermal Free Energies -1374.447505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6634 -3.3394 -0.1238 7.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5404 -144.1161 -145.0517 3.5170 3.2432 -3.6971

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