GENERAL INFO

Title: /N_sulfonylguanidine n3-i1add-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H27N3O2S
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: -1338.52483781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 7.9643 -2.4372 8.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6360 -164.8813 -140.5702 6.1566 -1.5546 2.6077

JOB |

Energies

Energy Value Units
SCF Done: -1338.52483781 Eh
Zero-point correction 0.422354 Eh
Thermal correction to Energy 0.447932 Eh
Thermal correction to Enthalpy 0.448876 Eh
Thermal correction to Gibbs Free Energy 0.366061 Eh
Sum of electronic and zero-point Energies -1338.102484 Eh
Sum of electronic and thermal Energies -1338.076905 Eh
Sum of electronic and thermal Enthalpies -1338.075961 Eh
Sum of electronic and thermal Free Energies -1338.158777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 7.9643 -2.4372 8.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6360 -164.8813 -140.5702 6.1566 -1.5546 2.6077

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