GENERAL INFO

Title: /N_sulfonylguanidine n3-i2-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H27N3O2S
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: -1338.48088448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1535 4.2954 6.2511 8.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1102 -136.9987 -150.6379 -5.5767 -1.4378 -8.9074

JOB |

Energies

Energy Value Units
SCF Done: -1338.48088448 Eh
Zero-point correction 0.419726 Eh
Thermal correction to Energy 0.444991 Eh
Thermal correction to Enthalpy 0.445935 Eh
Thermal correction to Gibbs Free Energy 0.363999 Eh
Sum of electronic and zero-point Energies -1338.061158 Eh
Sum of electronic and thermal Energies -1338.035894 Eh
Sum of electronic and thermal Enthalpies -1338.034950 Eh
Sum of electronic and thermal Free Energies -1338.116886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1535 4.2954 6.2511 8.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1102 -136.9987 -150.6379 -5.5767 -1.4378 -8.9074

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