GENERAL INFO

Title: /N_sulfonylguanidine cn-tbu-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C9H18N2
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: -463.165009362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 1.1845 1.6674 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8352 -72.1550 -72.8686 -1.8772 1.5897 -0.4686

JOB |

Energies

Energy Value Units
SCF Done: -463.165009362 Eh
Zero-point correction 0.262565 Eh
Thermal correction to Energy 0.276131 Eh
Thermal correction to Enthalpy 0.277075 Eh
Thermal correction to Gibbs Free Energy 0.222949 Eh
Sum of electronic and zero-point Energies -462.902445 Eh
Sum of electronic and thermal Energies -462.888878 Eh
Sum of electronic and thermal Enthalpies -462.887934 Eh
Sum of electronic and thermal Free Energies -462.942060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 1.1845 1.6674 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8352 -72.1550 -72.8686 -1.8772 1.5897 -0.4686

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