GENERAL INFO

Title: thiencarbazone-methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430877
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: -2008.04803542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5279 -1.1695 -4.5918 8.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8965 -157.6789 -165.5836 -11.2570 -0.9556 4.4727

JOB |

Energies

Energy Value Units
SCF Done: -2008.04803542 Eh
Zero-point correction 0.278761 Eh
Thermal correction to Energy 0.304200 Eh
Thermal correction to Enthalpy 0.305144 Eh
Thermal correction to Gibbs Free Energy 0.221861 Eh
Sum of electronic and zero-point Energies -2007.769275 Eh
Sum of electronic and thermal Energies -2007.743835 Eh
Sum of electronic and thermal Enthalpies -2007.742891 Eh
Sum of electronic and thermal Free Energies -2007.826174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5279 -1.1695 -4.5918 8.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8965 -157.6789 -165.5836 -11.2570 -0.9556 4.4727

JOB |

Energies

Energy Value Units
SCF Done: -2008.04803542 Eh

Energy Value Units
HF -2008.0480354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5279 -1.1695 -4.5918 8.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8965 -157.6789 -165.5836 -11.2570 -0.9556 4.4727

JOB |

Energies

Energy Value Units
SCF Done: -2008.04803542 Eh

Energy Value Units
HF -2008.0480354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5279 -1.1695 -4.5918 8.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8965 -157.6789 -165.5836 -11.2570 -0.9556 4.4727

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.19710139 Eh

Energy Value Units
HF -2008.1971014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6105 -1.1156 -4.3994 8.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8666 -157.2821 -164.3983 -11.0105 -0.5525 4.4444

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