GENERAL INFO

Title: /N_sulfonylguanidine cn-ipr-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C7H14N2
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: -384.549451502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0114 -1.9719 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7265 -58.4526 -58.6061 2.7830 -0.0123 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -384.549451502 Eh
Zero-point correction 0.206196 Eh
Thermal correction to Energy 0.217487 Eh
Thermal correction to Enthalpy 0.218431 Eh
Thermal correction to Gibbs Free Energy 0.167830 Eh
Sum of electronic and zero-point Energies -384.343256 Eh
Sum of electronic and thermal Energies -384.331965 Eh
Sum of electronic and thermal Enthalpies -384.331021 Eh
Sum of electronic and thermal Free Energies -384.381622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0114 -1.9719 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7265 -58.4526 -58.6061 2.7830 -0.0123 -0.0032

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