GENERAL INFO

Title: 000092434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 3 N 6 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: -2134.39463053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1868 -2.2601 6.6635 7.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9311 -192.7360 -184.5141 -23.2424 2.0035 -1.4520

JOB |

Energies

Energy Value Units
SCF Done: -2134.39461344 Eh
Zero-point correction 0.365266 Eh
Thermal correction to Energy 0.400115 Eh
Thermal correction to Enthalpy 0.401059 Eh
Thermal correction to Gibbs Free Energy 0.292612 Eh
Sum of electronic and zero-point Energies -2134.029348 Eh
Sum of electronic and thermal Energies -2133.994499 Eh
Sum of electronic and thermal Enthalpies -2133.993554 Eh
Sum of electronic and thermal Free Energies -2134.102002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3678 5.7809 3.9532 7.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6093 -186.7967 -188.3459 -19.3200 13.2881 6.1419

Report data Creative Commons License
This HTML file Creative Commons License