GENERAL INFO

Title: 000127796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 3 O 3 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: -1505.68708726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9439 -7.0521 0.3398 8.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6645 -144.3703 -143.3278 -0.7537 3.2781 -1.8344

JOB |

Energies

Energy Value Units
SCF Done: -1505.68714185 Eh
Zero-point correction 0.303506 Eh
Thermal correction to Energy 0.324328 Eh
Thermal correction to Enthalpy 0.325272 Eh
Thermal correction to Gibbs Free Energy 0.253339 Eh
Sum of electronic and zero-point Energies -1505.383636 Eh
Sum of electronic and thermal Energies -1505.362814 Eh
Sum of electronic and thermal Enthalpies -1505.361870 Eh
Sum of electronic and thermal Free Energies -1505.433803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0971 6.9338 -0.4821 8.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2322 -145.2881 -143.8720 -2.6707 -2.9969 2.1407

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