GENERAL INFO

Title: /N_sulfonylguanidine n2-ts2-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C21H32N4O4S2
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

JOB |

Energies

Energy Value Units
SCF Done: -2135.27701800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 -1.9928 -0.9215 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8967 -226.8222 -202.7283 24.2509 2.3031 0.1636

JOB |

Energies

Energy Value Units
SCF Done: -2135.27701800 Eh
Zero-point correction 0.525061 Eh
Thermal correction to Energy 0.557979 Eh
Thermal correction to Enthalpy 0.558924 Eh
Thermal correction to Gibbs Free Energy 0.459381 Eh
Sum of electronic and zero-point Energies -2134.751957 Eh
Sum of electronic and thermal Energies -2134.719039 Eh
Sum of electronic and thermal Enthalpies -2134.718094 Eh
Sum of electronic and thermal Free Energies -2134.817637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 -1.9928 -0.9215 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8967 -226.8222 -202.7283 24.2509 2.3031 0.1636

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