GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32616
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H12NO4S
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1104.34126085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2139 -3.1999 -26.2425 27.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6530 -127.5558 -158.4026 -2.7370 -43.6393 6.3683

JOB |

Energies

Energy Value Units
SCF Done: -1104.34126085 Eh
Zero-point correction 0.203247 Eh
Thermal correction to Energy 0.220804 Eh
Thermal correction to Enthalpy 0.221748 Eh
Thermal correction to Gibbs Free Energy 0.151571 Eh
Sum of electronic and zero-point Energies -1104.138014 Eh
Sum of electronic and thermal Energies -1104.120457 Eh
Sum of electronic and thermal Enthalpies -1104.119513 Eh
Sum of electronic and thermal Free Energies -1104.189689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2139 -3.1999 -26.2425 27.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6530 -127.5558 -158.4026 -2.7370 -43.6393 6.3683

Report data Creative Commons License
This HTML file Creative Commons License