GENERAL INFO

Title: Mecarbam_CONF1045_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO5PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1962.20554255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9844 4.9253 0.3187 7.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5434 -141.9226 -132.0610 -2.5553 17.2099 -4.7608

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Energies

Energy Value Units
SCF Done: -1962.20554255 Eh
Zero-point correction 0.311849 Eh
Thermal correction to Energy 0.335400 Eh
Thermal correction to Enthalpy 0.336344 Eh
Thermal correction to Gibbs Free Energy 0.258039 Eh
Sum of electronic and zero-point Energies -1961.893694 Eh
Sum of electronic and thermal Energies -1961.870142 Eh
Sum of electronic and thermal Enthalpies -1961.869198 Eh
Sum of electronic and thermal Free Energies -1961.947504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9844 4.9253 0.3187 7.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5434 -141.9226 -132.0610 -2.5554 17.2099 -4.7608

JOB |

Energies

Energy Value Units
SCF Done: -1962.20554255 Eh

Energy Value Units
HF -1962.2055425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9844 4.9253 0.3187 7.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5434 -141.9226 -132.0610 -2.5553 17.2099 -4.7608

JOB |

Energies

Energy Value Units
SCF Done: -1962.20554255 Eh

Energy Value Units
HF -1962.2055425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9844 4.9253 0.3187 7.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5434 -141.9226 -132.0610 -2.5553 17.2099 -4.7608

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1962.30144981 Eh

Energy Value Units
HF -1962.3014498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0953 4.9348 0.3450 7.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9888 -141.1758 -131.6306 -2.3453 17.1246 -4.4577

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