GENERAL INFO

Title: thiencarbazone-methyl_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430867
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: -2008.07678028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 3.5567 -10.9337 13.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7283 -147.6240 -165.2553 -0.2952 -9.5187 -2.8187

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678028 Eh
Zero-point correction 0.277198 Eh
Thermal correction to Energy 0.302804 Eh
Thermal correction to Enthalpy 0.303749 Eh
Thermal correction to Gibbs Free Energy 0.219209 Eh
Sum of electronic and zero-point Energies -2007.799582 Eh
Sum of electronic and thermal Energies -2007.773976 Eh
Sum of electronic and thermal Enthalpies -2007.773032 Eh
Sum of electronic and thermal Free Energies -2007.857571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 3.5567 -10.9337 13.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7283 -147.6240 -165.2553 -0.2952 -9.5187 -2.8187

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678028 Eh

Energy Value Units
HF -2008.0767803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 3.5567 -10.9337 13.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7283 -147.6240 -165.2553 -0.2952 -9.5187 -2.8187

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678028 Eh

Energy Value Units
HF -2008.0767803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4549 3.5567 -10.9337 13.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7283 -147.6240 -165.2553 -0.2952 -9.5187 -2.8187

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.22311146 Eh

Energy Value Units
HF -2008.2231115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5024 3.6042 -10.7122 13.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2445 -147.1810 -163.9719 -0.0938 -9.1003 -3.0796

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