GENERAL INFO

Title: /N_sulfonylguanidine n2-i3-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29234
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: -1259.93160888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6691 2.3193 -2.4825 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5137 -139.6856 -130.6042 1.4207 -1.3017 10.8044

JOB |

Energies

Energy Value Units
SCF Done: -1259.93160888 Eh
Zero-point correction 0.369361 Eh
Thermal correction to Energy 0.391067 Eh
Thermal correction to Enthalpy 0.392011 Eh
Thermal correction to Gibbs Free Energy 0.318132 Eh
Sum of electronic and zero-point Energies -1259.562248 Eh
Sum of electronic and thermal Energies -1259.540542 Eh
Sum of electronic and thermal Enthalpies -1259.539598 Eh
Sum of electronic and thermal Free Energies -1259.613477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6691 2.3193 -2.4825 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5137 -139.6856 -130.6042 1.4207 -1.3017 10.8044

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