GENERAL INFO

Title: /N_sulfonylguanidine sa-ptol-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C7H9NO2S
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: -875.339103094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1416 -0.0915 3.0828 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3073 -69.6141 -74.7446 0.0783 -11.0513 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -875.339103094 Eh
Zero-point correction 0.157122 Eh
Thermal correction to Energy 0.168042 Eh
Thermal correction to Enthalpy 0.168986 Eh
Thermal correction to Gibbs Free Energy 0.119037 Eh
Sum of electronic and zero-point Energies -875.181981 Eh
Sum of electronic and thermal Energies -875.171061 Eh
Sum of electronic and thermal Enthalpies -875.170117 Eh
Sum of electronic and thermal Free Energies -875.220066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1416 -0.0915 3.0828 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3073 -69.6141 -74.7446 0.0783 -11.0513 0.0058

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