GENERAL INFO

Title: /N_sulfonylguanidine n2-i5-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C14H23N3O2S
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1259.95768578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 5.5983 -9.7677 11.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1659 -124.2371 -144.0948 3.5922 -4.0295 6.6043

JOB |

Energies

Energy Value Units
SCF Done: -1259.95768578 Eh
Zero-point correction 0.368429 Eh
Thermal correction to Energy 0.390532 Eh
Thermal correction to Enthalpy 0.391476 Eh
Thermal correction to Gibbs Free Energy 0.316675 Eh
Sum of electronic and zero-point Energies -1259.589257 Eh
Sum of electronic and thermal Energies -1259.567154 Eh
Sum of electronic and thermal Enthalpies -1259.566209 Eh
Sum of electronic and thermal Free Energies -1259.641011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 5.5983 -9.7677 11.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1659 -124.2371 -144.0948 3.5922 -4.0295 6.6043

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