GENERAL INFO

Title: asulam_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357695
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10N2O4S
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: -1119.70067687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3136 5.5356 -0.8977 10.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8657 -100.5160 -96.4120 -1.5642 3.1555 15.2023

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Energies

Energy Value Units
SCF Done: -1119.70067687 Eh
Zero-point correction 0.185348 Eh
Thermal correction to Energy 0.200395 Eh
Thermal correction to Enthalpy 0.201339 Eh
Thermal correction to Gibbs Free Energy 0.141747 Eh
Sum of electronic and zero-point Energies -1119.515329 Eh
Sum of electronic and thermal Energies -1119.500282 Eh
Sum of electronic and thermal Enthalpies -1119.499338 Eh
Sum of electronic and thermal Free Energies -1119.558930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3136 5.5356 -0.8977 10.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8657 -100.5160 -96.4120 -1.5642 3.1555 15.2023

JOB |

Energies

Energy Value Units
SCF Done: -1119.70067687 Eh

Energy Value Units
HF -1119.7006769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3136 5.5356 -0.8977 10.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8657 -100.5160 -96.4120 -1.5642 3.1555 15.2023

JOB |

Energies

Energy Value Units
SCF Done: -1119.70067687 Eh

Energy Value Units
HF -1119.7006769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3136 5.5356 -0.8977 10.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8657 -100.5160 -96.4120 -1.5642 3.1555 15.2023

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1119.80279660 Eh

Energy Value Units
HF -1119.8027966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2236 5.3412 -0.8041 10.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3928 -99.7246 -95.7413 -2.0387 3.3778 15.0230

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