GENERAL INFO

Title: 000195479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 1 N 5 O 6 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: -1878.39582187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5477 -0.8888 2.0412 9.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5967 -185.2278 -175.0568 14.8191 -14.3686 16.8201

JOB |

Energies

Energy Value Units
SCF Done: -1878.39577539 Eh
Zero-point correction 0.327758 Eh
Thermal correction to Energy 0.355245 Eh
Thermal correction to Enthalpy 0.356189 Eh
Thermal correction to Gibbs Free Energy 0.263497 Eh
Sum of electronic and zero-point Energies -1878.068017 Eh
Sum of electronic and thermal Energies -1878.040530 Eh
Sum of electronic and thermal Enthalpies -1878.039586 Eh
Sum of electronic and thermal Free Energies -1878.132279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3357 -2.9413 0.5444 9.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9929 -171.3655 -186.8068 17.2989 7.5310 -10.9445

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