GENERAL INFO

Title: /N_sulfonylguanidine n1-i1add-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29199
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: -1405.18482811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 -0.3180 -1.2755 7.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1814 -117.6670 -120.4467 1.1147 -3.1132 3.2840

JOB |

Energies

Energy Value Units
SCF Done: -1405.18482811 Eh
Zero-point correction 0.316334 Eh
Thermal correction to Energy 0.339474 Eh
Thermal correction to Enthalpy 0.340419 Eh
Thermal correction to Gibbs Free Energy 0.261422 Eh
Sum of electronic and zero-point Energies -1404.868494 Eh
Sum of electronic and thermal Energies -1404.845354 Eh
Sum of electronic and thermal Enthalpies -1404.844409 Eh
Sum of electronic and thermal Free Energies -1404.923407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 -0.3180 -1.2755 7.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1814 -117.6670 -120.4467 1.1147 -3.1132 3.2840

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