GENERAL INFO

Title: asulam_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357689
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1119.70499625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0642 9.7699 -4.6145 11.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7088 -99.1709 -92.5846 -2.5014 -5.1289 -0.2196

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Energies

Energy Value Units
SCF Done: -1119.70499625 Eh
Zero-point correction 0.185119 Eh
Thermal correction to Energy 0.200099 Eh
Thermal correction to Enthalpy 0.201043 Eh
Thermal correction to Gibbs Free Energy 0.141646 Eh
Sum of electronic and zero-point Energies -1119.519878 Eh
Sum of electronic and thermal Energies -1119.504897 Eh
Sum of electronic and thermal Enthalpies -1119.503953 Eh
Sum of electronic and thermal Free Energies -1119.563350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0642 9.7699 -4.6145 11.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7088 -99.1709 -92.5846 -2.5014 -5.1289 -0.2196

JOB |

Energies

Energy Value Units
SCF Done: -1119.70499625 Eh

Energy Value Units
HF -1119.7049962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0642 9.7699 -4.6145 11.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7088 -99.1709 -92.5846 -2.5014 -5.1289 -0.2196

JOB |

Energies

Energy Value Units
SCF Done: -1119.70499625 Eh

Energy Value Units
HF -1119.7049962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0642 9.7699 -4.6145 11.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7088 -99.1709 -92.5846 -2.5014 -5.1289 -0.2196

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1119.80670546 Eh

Energy Value Units
HF -1119.8067055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9766 9.4869 -4.6424 11.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7782 -98.4220 -91.8830 -2.7749 -5.3267 -0.3122

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