GENERAL INFO

Title: asulam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293582
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: -1119.70067728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3111 5.5259 -0.8912 10.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8840 -100.5636 -96.3749 -1.5206 3.1356 15.1985

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Energies

Energy Value Units
SCF Done: -1119.70067728 Eh
Zero-point correction 0.185362 Eh
Thermal correction to Energy 0.200400 Eh
Thermal correction to Enthalpy 0.201344 Eh
Thermal correction to Gibbs Free Energy 0.141800 Eh
Sum of electronic and zero-point Energies -1119.515315 Eh
Sum of electronic and thermal Energies -1119.500277 Eh
Sum of electronic and thermal Enthalpies -1119.499333 Eh
Sum of electronic and thermal Free Energies -1119.558878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3111 5.5259 -0.8912 10.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8840 -100.5636 -96.3749 -1.5206 3.1356 15.1985

JOB |

Energies

Energy Value Units
SCF Done: -1119.70067728 Eh

Energy Value Units
HF -1119.7006773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3111 5.5259 -0.8912 10.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8840 -100.5636 -96.3749 -1.5206 3.1356 15.1985

JOB |

Energies

Energy Value Units
SCF Done: -1119.70067728 Eh

Energy Value Units
HF -1119.7006773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3111 5.5259 -0.8912 10.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8840 -100.5636 -96.3749 -1.5206 3.1356 15.1985

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1119.80280114 Eh

Energy Value Units
HF -1119.8028011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2207 5.3318 -0.7979 10.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4114 -99.7710 -95.7052 -1.9963 3.3583 15.0195

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