GENERAL INFO

Title: methasulfocarb_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400506
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11NO4S2
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: -1501.86178893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1658 1.9925 3.0743 8.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3734 -104.4663 -105.0291 7.6367 13.2853 7.7866

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Energies

Energy Value Units
SCF Done: -1501.86178893 Eh
Zero-point correction 0.197081 Eh
Thermal correction to Energy 0.214023 Eh
Thermal correction to Enthalpy 0.214967 Eh
Thermal correction to Gibbs Free Energy 0.149553 Eh
Sum of electronic and zero-point Energies -1501.664708 Eh
Sum of electronic and thermal Energies -1501.647766 Eh
Sum of electronic and thermal Enthalpies -1501.646822 Eh
Sum of electronic and thermal Free Energies -1501.712236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1658 1.9925 3.0743 8.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3734 -104.4663 -105.0291 7.6367 13.2853 7.7866

JOB |

Energies

Energy Value Units
SCF Done: -1501.86178893 Eh

Energy Value Units
HF -1501.8617889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1658 1.9925 3.0743 8.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3734 -104.4663 -105.0291 7.6367 13.2853 7.7866

JOB |

Energies

Energy Value Units
SCF Done: -1501.86178893 Eh

Energy Value Units
HF -1501.8617889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1658 1.9925 3.0743 8.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3734 -104.4663 -105.0291 7.6367 13.2853 7.7866

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1501.97177615 Eh

Energy Value Units
HF -1501.9717761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8261 1.7064 3.0456 8.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1716 -103.8610 -104.3429 6.9382 13.2112 7.4113

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