GENERAL INFO

Title: thiencarbazone-methyl_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430865
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: -2008.07678054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4535 3.5582 -10.9348 13.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8175

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Energies

Energy Value Units
SCF Done: -2008.07678054 Eh
Zero-point correction 0.277212 Eh
Thermal correction to Energy 0.302809 Eh
Thermal correction to Enthalpy 0.303753 Eh
Thermal correction to Gibbs Free Energy 0.219306 Eh
Sum of electronic and zero-point Energies -2007.799568 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 -2007.857475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4535 3.5582 -10.9348 13.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8175

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678054 Eh

Energy Value Units
HF -2008.0767805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4535 3.5582 -10.9348 13.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8175

JOB |

Energies

Energy Value Units
SCF Done: -2008.07678054 Eh

Energy Value Units
HF -2008.0767805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4535 3.5582 -10.9348 13.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8176

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.22311112 Eh

Energy Value Units
HF -2008.2231111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5008 3.6058 -10.7135 13.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2650 -147.1774 -163.9690 0.0978 9.0972 -3.0790

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