GENERAL INFO

Title: Mecarbam_CONF1060_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388259
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: -1962.20554243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9822 4.9258 0.3169 7.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520

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Energies

Energy Value Units
SCF Done: -1962.20554243 Eh
Zero-point correction 0.311850 Eh
Thermal correction to Energy 0.335400 Eh
Thermal correction to Enthalpy 0.336345 Eh
Thermal correction to Gibbs Free Energy 0.258046 Eh
Sum of electronic and zero-point Energies -1961.893692 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 -1961.947496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9822 4.9258 0.3169 7.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520

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Energies

Energy Value Units
SCF Done: -1962.20554243 Eh

Energy Value Units
HF -1962.2055424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9822 4.9258 0.3169 7.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520

JOB |

Energies

Energy Value Units
SCF Done: -1962.20554243 Eh

Energy Value Units
HF -1962.2055424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9822 4.9258 0.3169 7.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1962.30144854 Eh

Energy Value Units
HF -1962.3014485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0931 4.9354 0.3431 7.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9791 -141.1869 -131.6321 -2.3365 17.1330 -4.4492

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