GENERAL INFO

Title: 000234972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17FN4OS
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: -1448.72151096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4658 1.9654 -0.7566 6.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9557 -152.8252 -139.5560 7.3217 7.1546 -1.6427

JOB |

Energies

Energy Value Units
SCF Done: -1448.72149804 Eh
Zero-point correction 0.315292 Eh
Thermal correction to Energy 0.336182 Eh
Thermal correction to Enthalpy 0.337126 Eh
Thermal correction to Gibbs Free Energy 0.259534 Eh
Sum of electronic and zero-point Energies -1448.406206 Eh
Sum of electronic and thermal Energies -1448.385316 Eh
Sum of electronic and thermal Enthalpies -1448.384372 Eh
Sum of electronic and thermal Free Energies -1448.461964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4716 1.8330 1.0014 6.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1099 -152.8907 -139.4518 -8.1130 5.8285 -0.2591

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