GENERAL INFO

Title: thiencarbazone-methyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430876
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

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2221 1.5877 -6.5466 7.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8802 -148.6918 -164.1524 1.0929 -5.5607 -2.0685

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543288 Eh
Zero-point correction 0.278454 Eh
Thermal correction to Energy 0.304037 Eh
Thermal correction to Enthalpy 0.304982 Eh
Thermal correction to Gibbs Free Energy 0.220725 Eh
Sum of electronic and zero-point Energies -2007.766979 Eh
Sum of electronic and thermal Energies -2007.741396 Eh
Sum of electronic and thermal Enthalpies -2007.740451 Eh
Sum of electronic and thermal Free Energies -2007.824708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2221 1.5877 -6.5466 7.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8802 -148.6918 -164.1524 1.0929 -5.5607 -2.0685

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543288 Eh

Energy Value Units
HF -2008.0454329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2221 1.5877 -6.5466 7.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8802 -148.6918 -164.1524 1.0928 -5.5607 -2.0685

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543288 Eh

Energy Value Units
HF -2008.0454329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2221 1.5877 -6.5466 7.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8802 -148.6918 -164.1524 1.0928 -5.5607 -2.0685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.19516694 Eh

Energy Value Units
HF -2008.1951669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2732 1.6095 -6.3413 7.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7151 -148.4336 -162.9863 1.2129 -5.2129 -2.1402

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