GENERAL INFO

Title: /N_sulfonylguanidine sa-cf3-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: CH2F3NO2S
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: -942.000576782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2391 3.4875 -0.0007 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4534 -49.8825 -54.3876 7.9853 -0.0013 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -942.000576782 Eh
Zero-point correction 0.052026 Eh
Thermal correction to Energy 0.059974 Eh
Thermal correction to Enthalpy 0.060918 Eh
Thermal correction to Gibbs Free Energy 0.019074 Eh
Sum of electronic and zero-point Energies -941.948551 Eh
Sum of electronic and thermal Energies -941.940603 Eh
Sum of electronic and thermal Enthalpies -941.939659 Eh
Sum of electronic and thermal Free Energies -941.981503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2391 3.4875 -0.0007 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4534 -49.8825 -54.3876 7.9853 -0.0013 -0.0019

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