GENERAL INFO

Title: asulam_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357692
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: -1119.70030132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 -8.7286 -4.4396 10.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4936 -99.0786 -93.0280 -3.1353 3.7669 -0.9915

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Energies

Energy Value Units
SCF Done: -1119.70030132 Eh
Zero-point correction 0.185140 Eh
Thermal correction to Energy 0.200197 Eh
Thermal correction to Enthalpy 0.201141 Eh
Thermal correction to Gibbs Free Energy 0.141934 Eh
Sum of electronic and zero-point Energies -1119.515161 Eh
Sum of electronic and thermal Energies -1119.500104 Eh
Sum of electronic and thermal Enthalpies -1119.499160 Eh
Sum of electronic and thermal Free Energies -1119.558367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 -8.7286 -4.4396 10.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4936 -99.0786 -93.0280 -3.1353 3.7669 -0.9915

JOB |

Energies

Energy Value Units
SCF Done: -1119.70030132 Eh

Energy Value Units
HF -1119.7003013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 -8.7286 -4.4396 10.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4936 -99.0787 -93.0280 -3.1353 3.7669 -0.9915

JOB |

Energies

Energy Value Units
SCF Done: -1119.70030132 Eh

Energy Value Units
HF -1119.7003013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 -8.7286 -4.4396 10.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4936 -99.0787 -93.0280 -3.1353 3.7669 -0.9915

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1119.80285739 Eh

Energy Value Units
HF -1119.8028574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4423 -8.4600 -4.4450 10.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6767 -98.3682 -92.3186 -3.4056 3.9991 -0.8998

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