GENERAL INFO

Title: asulam_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357693
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

JOB |

Energies

Energy Value Units
SCF Done: -1119.70061334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6334 6.8249 -1.6883 11.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6987 -97.1390 -95.8092 -7.2468 7.0278 13.6959

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Energies

Energy Value Units
SCF Done: -1119.70061334 Eh
Zero-point correction 0.185455 Eh
Thermal correction to Energy 0.200467 Eh
Thermal correction to Enthalpy 0.201411 Eh
Thermal correction to Gibbs Free Energy 0.142119 Eh
Sum of electronic and zero-point Energies -1119.515158 Eh
Sum of electronic and thermal Energies -1119.500146 Eh
Sum of electronic and thermal Enthalpies -1119.499202 Eh
Sum of electronic and thermal Free Energies -1119.558494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6334 6.8249 -1.6883 11.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6987 -97.1390 -95.8092 -7.2468 7.0278 13.6959

JOB |

Energies

Energy Value Units
SCF Done: -1119.70061334 Eh

Energy Value Units
HF -1119.7006133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6334 6.8249 -1.6883 11.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6987 -97.1390 -95.8092 -7.2468 7.0278 13.6959

JOB |

Energies

Energy Value Units
SCF Done: -1119.70061334 Eh

Energy Value Units
HF -1119.7006133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6334 6.8249 -1.6883 11.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6987 -97.1390 -95.8092 -7.2468 7.0278 13.6959

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1119.80275598 Eh

Energy Value Units
HF -1119.802756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5776 6.5686 -1.5568 10.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9170 -96.4933 -95.1643 -7.4644 7.0758 13.5810

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