GENERAL INFO

Title: thiencarbazone-methyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430864
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: -2008.07678076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4546 3.5590 -10.9350 13.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7565 -147.6219 -165.2498 -0.3002 -9.5142 -2.8186

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678076 Eh
Zero-point correction 0.277214 Eh
Thermal correction to Energy 0.302809 Eh
Thermal correction to Enthalpy 0.303754 Eh
Thermal correction to Gibbs Free Energy 0.219314 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 -2007.857467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4546 3.5590 -10.9350 13.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7565 -147.6219 -165.2497 -0.3002 -9.5142 -2.8186

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678076 Eh

Energy Value Units
HF -2008.0767808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4546 3.5590 -10.9350 13.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7565 -147.6219 -165.2498 -0.3002 -9.5142 -2.8186

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678076 Eh

Energy Value Units
HF -2008.0767808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4546 3.5590 -10.9350 13.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7565 -147.6219 -165.2498 -0.3002 -9.5142 -2.8186

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.22311119 Eh

Energy Value Units
HF -2008.2231112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5019 3.6066 -10.7136 13.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2737 -147.1780 -163.9667 -0.0985 -9.0943 -3.0800

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