GENERAL INFO

Title: /N_sulfonylguanidine n2-i5-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29267
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: -1259.93673831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 3.7842 -7.0635 8.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1349 -124.3209 -141.9609 2.1166 -2.9960 5.3013

JOB |

Energies

Energy Value Units
SCF Done: -1259.93673831 Eh
Zero-point correction 0.368925 Eh
Thermal correction to Energy 0.390967 Eh
Thermal correction to Enthalpy 0.391911 Eh
Thermal correction to Gibbs Free Energy 0.317579 Eh
Sum of electronic and zero-point Energies -1259.567813 Eh
Sum of electronic and thermal Energies -1259.545771 Eh
Sum of electronic and thermal Enthalpies -1259.544827 Eh
Sum of electronic and thermal Free Energies -1259.619160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 3.7842 -7.0635 8.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1349 -124.3209 -141.9609 2.1166 -2.9960 5.3013

Report data Creative Commons License
This HTML file Creative Commons License