GENERAL INFO

Title: Mecarbam_CONF1085_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388257
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

JOB |

Energies

Energy Value Units
SCF Done: -1962.20402811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4472 0.2891 1.8020 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5605 -139.9339 -134.1640 -10.6126 -2.5750 -9.9822

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Energies

Energy Value Units
SCF Done: -1962.20402811 Eh
Zero-point correction 0.311521 Eh
Thermal correction to Energy 0.335267 Eh
Thermal correction to Enthalpy 0.336211 Eh
Thermal correction to Gibbs Free Energy 0.256752 Eh
Sum of electronic and zero-point Energies -1961.892507 Eh
Sum of electronic and thermal Energies -1961.868761 Eh
Sum of electronic and thermal Enthalpies -1961.867817 Eh
Sum of electronic and thermal Free Energies -1961.947276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4472 0.2891 1.8020 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5605 -139.9339 -134.1640 -10.6126 -2.5750 -9.9822

JOB |

Energies

Energy Value Units
SCF Done: -1962.20402811 Eh

Energy Value Units
HF -1962.2040281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4472 0.2891 1.8020 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5605 -139.9339 -134.1640 -10.6126 -2.5749 -9.9822

JOB |

Energies

Energy Value Units
SCF Done: -1962.20402811 Eh

Energy Value Units
HF -1962.2040281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4472 0.2891 1.8020 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5605 -139.9339 -134.1640 -10.6126 -2.5749 -9.9822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1962.29988286 Eh

Energy Value Units
HF -1962.2998829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5251 0.2059 1.8905 6.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1139 -139.4220 -133.4758 -10.3895 -2.8997 -9.7808

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