GENERAL INFO

Title: /N_sulfonylguanidine n3-i4-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C23H36N4O4S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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 REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500

JOB |

Energies

Energy Value Units
SCF Done: -2213.92395649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8191 -0.0446 6.3407 8.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0159 -244.3743 -204.5371 -30.2152 6.7513 15.9640

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Energies

Energy Value Units
SCF Done: -2213.92395649 Eh
Zero-point correction 0.583817 Eh
Thermal correction to Energy 0.618792 Eh
Thermal correction to Enthalpy 0.619736 Eh
Thermal correction to Gibbs Free Energy 0.516910 Eh
Sum of electronic and zero-point Energies -2213.340139 Eh
Sum of electronic and thermal Energies -2213.305164 Eh
Sum of electronic and thermal Enthalpies -2213.304220 Eh
Sum of electronic and thermal Free Energies -2213.407046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8191 -0.0446 6.3407 8.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0159 -244.3743 -204.5371 -30.2152 6.7513 15.9640

JOB |

Energies

Energy Value Units
SCF Done: -2213.92395353 Eh
Zero-point correction 0.584648 Eh
Thermal correction to Energy 0.620071 Eh
Thermal correction to Enthalpy 0.621015 Eh
Thermal correction to Gibbs Free Energy 0.517495 Eh
Sum of electronic and zero-point Energies -2213.339306 Eh
Sum of electronic and thermal Energies -2213.303883 Eh
Sum of electronic and thermal Enthalpies -2213.302938 Eh
Sum of electronic and thermal Free Energies -2213.406458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8040 -0.0943 6.3503 8.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9833 -244.5195 -204.4730 -30.2610 6.6333 15.8259

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