GENERAL INFO

Title: /N_sulfonylguanidine n4-i3-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H16F3N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1631.33490840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 3.2314 0.7974 4.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9691 -144.2701 -147.8998 -7.7668 3.0854 -2.9217

JOB |

Energies

Energy Value Units
SCF Done: -1631.33490840 Eh
Zero-point correction 0.311295 Eh
Thermal correction to Energy 0.334820 Eh
Thermal correction to Enthalpy 0.335764 Eh
Thermal correction to Gibbs Free Energy 0.254525 Eh
Sum of electronic and zero-point Energies -1631.023613 Eh
Sum of electronic and thermal Energies -1631.000088 Eh
Sum of electronic and thermal Enthalpies -1630.999144 Eh
Sum of electronic and thermal Free Energies -1631.080383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 3.2314 0.7974 4.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9691 -144.2701 -147.8998 -7.7668 3.0854 -2.9217

Report data Creative Commons License
This HTML file Creative Commons License