GENERAL INFO

Title: thiencarbazone-methyl_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430873
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: -2008.04543298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2213 1.5905 -6.5477 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8909 -148.6850 -164.1533 1.0941 -5.5558 -2.0619

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543298 Eh
Zero-point correction 0.278455 Eh
Thermal correction to Energy 0.304039 Eh
Thermal correction to Enthalpy 0.304984 Eh
Thermal correction to Gibbs Free Energy 0.220717 Eh
Sum of electronic and zero-point Energies -2007.766978 Eh
Sum of electronic and thermal Energies -2007.741394 Eh
Sum of electronic and thermal Enthalpies -2007.740449 Eh
Sum of electronic and thermal Free Energies -2007.824716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2213 1.5905 -6.5477 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8909 -148.6850 -164.1533 1.0941 -5.5558 -2.0619

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543298 Eh

Energy Value Units
HF -2008.045433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2213 1.5905 -6.5477 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8909 -148.6850 -164.1533 1.0941 -5.5558 -2.0619

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543298 Eh

Energy Value Units
HF -2008.045433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2213 1.5905 -6.5477 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8909 -148.6850 -164.1533 1.0941 -5.5558 -2.0619

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.19516733 Eh

Energy Value Units
HF -2008.1951673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2722 1.6123 -6.3424 7.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7258 -148.4270 -162.9868 1.2137 -5.2076 -2.1338

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