GENERAL INFO

Title: thiencarbazone-methyl_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430863
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: -2008.07678040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4526 3.5586 -10.9354 13.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678040 Eh
Zero-point correction 0.277213 Eh
Thermal correction to Energy 0.302809 Eh
Thermal correction to Enthalpy 0.303753 Eh
Thermal correction to Gibbs Free Energy 0.219308 Eh
Sum of electronic and zero-point Energies -2007.799567 Eh
Sum of electronic and thermal Energies -2007.773971 Eh
Sum of electronic and thermal Enthalpies -2007.773027 Eh
Sum of electronic and thermal Free Energies -2007.857472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4526 3.5586 -10.9354 13.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678040 Eh

Energy Value Units
HF -2008.0767804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4526 3.5586 -10.9354 13.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678040 Eh

Energy Value Units
HF -2008.0767804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4526 3.5586 -10.9354 13.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.22311193 Eh

Energy Value Units
HF -2008.2231119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4999 3.6062 -10.7140 13.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2703 -147.1748 -163.9646 -0.1006 -9.0932 -3.0804

Report data Creative Commons License
This HTML file Creative Commons License