GENERAL INFO

Title: /N_sulfonylguanidine n4-i5-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H16F3N3O2S
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: -1631.34391920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8643 -6.7022 -0.7648 6.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7050 -147.9973 -149.9076 2.9499 0.0049 7.8372

JOB |

Energies

Energy Value Units
SCF Done: -1631.34391920 Eh
Zero-point correction 0.311613 Eh
Thermal correction to Energy 0.335263 Eh
Thermal correction to Enthalpy 0.336207 Eh
Thermal correction to Gibbs Free Energy 0.255829 Eh
Sum of electronic and zero-point Energies -1631.032306 Eh
Sum of electronic and thermal Energies -1631.008656 Eh
Sum of electronic and thermal Enthalpies -1631.007712 Eh
Sum of electronic and thermal Free Energies -1631.088090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8643 -6.7022 -0.7648 6.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7050 -147.9973 -149.9076 2.9499 0.0049 7.8372

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