GENERAL INFO

Title: /N_sulfonylguanidine n3-ts2-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C23H36N4O4S2
Calculation type: Geometry optimization TS
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: -2213.88209412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8119 -1.7617 1.8130 3.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5962 -235.1629 -217.0454 25.4988 4.7253 -5.6826

JOB |

Energies

Energy Value Units
SCF Done: -2213.88209412 Eh
Zero-point correction 0.581564 Eh
Thermal correction to Energy 0.616689 Eh
Thermal correction to Enthalpy 0.617633 Eh
Thermal correction to Gibbs Free Energy 0.515673 Eh
Sum of electronic and zero-point Energies -2213.300530 Eh
Sum of electronic and thermal Energies -2213.265406 Eh
Sum of electronic and thermal Enthalpies -2213.264461 Eh
Sum of electronic and thermal Free Energies -2213.366421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8119 -1.7617 1.8130 3.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5962 -235.1629 -217.0454 25.4988 4.7253 -5.6826

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