GENERAL INFO

Title: asulam_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357690
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: -1119.70499647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0611 -9.7726 -4.6111 11.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7482 -99.1630 -92.5812 -2.4989 5.1387 0.2346

JOB |

Energies

Energy Value Units
SCF Done: -1119.70499647 Eh
Zero-point correction 0.185119 Eh
Thermal correction to Energy 0.200098 Eh
Thermal correction to Enthalpy 0.201042 Eh
Thermal correction to Gibbs Free Energy 0.141645 Eh
Sum of electronic and zero-point Energies -1119.519878 Eh
Sum of electronic and thermal Energies -1119.504898 Eh
Sum of electronic and thermal Enthalpies -1119.503954 Eh
Sum of electronic and thermal Free Energies -1119.563352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0611 -9.7726 -4.6111 11.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7482 -99.1630 -92.5812 -2.4989 5.1387 0.2346

JOB |

Energies

Energy Value Units
SCF Done: -1119.70499647 Eh

Energy Value Units
HF -1119.7049965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0611 -9.7726 -4.6111 11.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7482 -99.1630 -92.5812 -2.4989 5.1387 0.2346

JOB |

Energies

Energy Value Units
SCF Done: -1119.70499647 Eh

Energy Value Units
HF -1119.7049965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0611 -9.7726 -4.6111 11.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7482 -99.1630 -92.5812 -2.4989 5.1387 0.2346

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1119.80670576 Eh

Energy Value Units
HF -1119.8067058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9735 -9.4896 -4.6391 11.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8164 -98.4144 -91.8799 -2.7721 5.3361 0.3268

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