GENERAL INFO

Title: /N_sulfonylguanidine n1-i2-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C10H20F3N3O2S
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: -1405.15531439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3787 1.2296 2.9736 10.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1095 -104.4216 -127.6236 -2.5361 -4.8126 0.3915

JOB |

Energies

Energy Value Units
SCF Done: -1405.15531439 Eh
Zero-point correction 0.315281 Eh
Thermal correction to Energy 0.338231 Eh
Thermal correction to Enthalpy 0.339175 Eh
Thermal correction to Gibbs Free Energy 0.261630 Eh
Sum of electronic and zero-point Energies -1404.840033 Eh
Sum of electronic and thermal Energies -1404.817083 Eh
Sum of electronic and thermal Enthalpies -1404.816139 Eh
Sum of electronic and thermal Free Energies -1404.893684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3787 1.2295 2.9736 10.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1095 -104.4216 -127.6236 -2.5361 -4.8126 0.3915

Report data Creative Commons License
This HTML file Creative Commons License