GENERAL INFO

Title: /N_sulfonylguanidine n2-i1add-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29195
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

JOB |

Energies

Energy Value Units
SCF Done: -1259.90667255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7289 1.0323 -0.8733 8.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7553 -120.3638 -122.2874 -5.2389 -2.9279 1.7511

JOB |

Energies

Energy Value Units
SCF Done: -1259.90667255 Eh
Zero-point correction 0.365549 Eh
Thermal correction to Energy 0.388943 Eh
Thermal correction to Enthalpy 0.389888 Eh
Thermal correction to Gibbs Free Energy 0.309309 Eh
Sum of electronic and zero-point Energies -1259.541124 Eh
Sum of electronic and thermal Energies -1259.517729 Eh
Sum of electronic and thermal Enthalpies -1259.516785 Eh
Sum of electronic and thermal Free Energies -1259.597363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7289 1.0323 -0.8733 8.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7553 -120.3638 -122.2874 -5.2389 -2.9279 1.7511

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