GENERAL INFO

Title: thiencarbazone-methyl_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430874
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: -2008.04803534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5290 -1.1711 -4.5912 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8907 -157.6844 -165.5834 11.2579 0.9607 4.4669

JOB |

Energies

Energy Value Units
SCF Done: -2008.04803534 Eh
Zero-point correction 0.278762 Eh
Thermal correction to Energy 0.304200 Eh
Thermal correction to Enthalpy 0.305145 Eh
Thermal correction to Gibbs Free Energy 0.221865 Eh
Sum of electronic and zero-point Energies -2007.769273 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 -2007.826171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5290 -1.1711 -4.5912 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8907 -157.6844 -165.5834 11.2579 0.9607 4.4669

JOB |

Energies

Energy Value Units
SCF Done: -2008.04803534 Eh

Energy Value Units
HF -2008.0480353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5290 -1.1711 -4.5912 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8907 -157.6844 -165.5834 11.2579 0.9607 4.4669

JOB |

Energies

Energy Value Units
SCF Done: -2008.04803534 Eh

Energy Value Units
HF -2008.0480353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5290 -1.1711 -4.5912 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8907 -157.6844 -165.5834 11.2579 0.9607 4.4669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2008.19710019 Eh

Energy Value Units
HF -2008.1971002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6116 -1.1172 -4.3989 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8610 -157.2873 -164.3981 11.0112 0.5574 4.4388

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