GENERAL INFO

Title: thiencarbazone-methyl_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430866
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O7S2
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: -2008.07678021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4510 3.5581 -10.9356 13.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149

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Energies

Energy Value Units
SCF Done: -2008.07678021 Eh
Zero-point correction 0.277210 Eh
Thermal correction to Energy 0.302808 Eh
Thermal correction to Enthalpy 0.303752 Eh
Thermal correction to Gibbs Free Energy 0.219294 Eh
Sum of electronic and zero-point Energies -2007.799571 Eh
Sum of electronic and thermal Energies -2007.773972 Eh
Sum of electronic and thermal Enthalpies -2007.773028 Eh
Sum of electronic and thermal Free Energies -2007.857487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4510 3.5581 -10.9356 13.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678021 Eh

Energy Value Units
HF -2008.0767802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4510 3.5581 -10.9356 13.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678021 Eh

Energy Value Units
HF -2008.0767802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4510 3.5581 -10.9356 13.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.22311143 Eh

Energy Value Units
HF -2008.2231114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4983 3.6058 -10.7143 13.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2667 -147.1759 -163.9651 0.1001 9.0953 -3.0764

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