GENERAL INFO

Title: NTs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C7H7NO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -874.159159797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3548 -4.1193 -1.0412 8.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
1.3422 -71.5117 -70.5216 20.1117 -4.5405 -3.9881

JOB |

Energies

Energy Value Units
SCF Done: -874.159159797 Eh
Zero-point correction 0.130449 Eh
Thermal correction to Energy 0.140652 Eh
Thermal correction to Enthalpy 0.141596 Eh
Thermal correction to Gibbs Free Energy 0.094037 Eh
Sum of electronic and zero-point Energies -874.028710 Eh
Sum of electronic and thermal Energies -874.018508 Eh
Sum of electronic and thermal Enthalpies -874.017564 Eh
Sum of electronic and thermal Free Energies -874.065123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3548 -4.1193 -1.0412 8.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
1.3422 -71.5117 -70.5215 20.1117 -4.5405 -3.9881

Report data Creative Commons License
This HTML file Creative Commons License