GENERAL INFO

Title: Mecarbam_CONF1063_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388258
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: -1962.20320918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1408 0.3320 -2.6834 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725

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Energies

Energy Value Units
SCF Done: -1962.20320918 Eh
Zero-point correction 0.311274 Eh
Thermal correction to Energy 0.335134 Eh
Thermal correction to Enthalpy 0.336078 Eh
Thermal correction to Gibbs Free Energy 0.255864 Eh
Sum of electronic and zero-point Energies -1961.891935 Eh
Sum of electronic and thermal Energies -1961.868075 Eh
Sum of electronic and thermal Enthalpies -1961.867131 Eh
Sum of electronic and thermal Free Energies -1961.947345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1408 0.3320 -2.6834 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725

JOB |

Energies

Energy Value Units
SCF Done: -1962.20320918 Eh

Energy Value Units
HF -1962.2032092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1408 0.3320 -2.6834 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725

JOB |

Energies

Energy Value Units
SCF Done: -1962.20320918 Eh

Energy Value Units
HF -1962.2032092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1408 0.3320 -2.6834 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1962.29940679 Eh

Energy Value Units
HF -1962.2994068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1827 0.2315 -2.7404 7.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3221 -129.0531 -138.6203 -9.6142 7.3634 7.5023

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