GENERAL INFO

Title: 000245224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15FN4S2
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: -1732.31873565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8183 0.7436 -0.6443 4.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3571 -152.7581 -147.8600 14.2289 24.2575 0.2892

JOB |

Energies

Energy Value Units
SCF Done: -1732.31873521 Eh
Zero-point correction 0.284232 Eh
Thermal correction to Energy 0.303712 Eh
Thermal correction to Enthalpy 0.304656 Eh
Thermal correction to Gibbs Free Energy 0.232517 Eh
Sum of electronic and zero-point Energies -1732.034503 Eh
Sum of electronic and thermal Energies -1732.015023 Eh
Sum of electronic and thermal Enthalpies -1732.014079 Eh
Sum of electronic and thermal Free Energies -1732.086218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7991 0.9140 0.5609 4.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8695 -152.6441 -146.8564 -8.0302 27.4715 0.9795

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