GENERAL INFO

Title: thiophanate_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397221
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O4S2
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: -1861.10123229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7249 -1.2043 -2.5995 7.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0599 -152.1733 -167.3776 13.7268 3.8988 -0.7193

JOB |

Energies

Energy Value Units
SCF Done: -1861.10123229 Eh
Zero-point correction 0.326887 Eh
Thermal correction to Energy 0.351252 Eh
Thermal correction to Enthalpy 0.352196 Eh
Thermal correction to Gibbs Free Energy 0.269547 Eh
Sum of electronic and zero-point Energies -1860.774345 Eh
Sum of electronic and thermal Energies -1860.749980 Eh
Sum of electronic and thermal Enthalpies -1860.749036 Eh
Sum of electronic and thermal Free Energies -1860.831685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7249 -1.2043 -2.5995 7.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0599 -152.1733 -167.3776 13.7268 3.8988 -0.7193

JOB |

Energies

Energy Value Units
SCF Done: -1861.10123229 Eh

Energy Value Units
HF -1861.1012323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7249 -1.2043 -2.5995 7.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0599 -152.1733 -167.3775 13.7268 3.8988 -0.7193

JOB |

Energies

Energy Value Units
SCF Done: -1861.10123229 Eh

Energy Value Units
HF -1861.1012323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7249 -1.2043 -2.5995 7.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0599 -152.1733 -167.3775 13.7268 3.8988 -0.7193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.18769564 Eh

Energy Value Units
HF -1861.1876956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6793 -1.1100 -2.5090 7.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2153 -151.6411 -166.6745 13.3868 3.8205 -0.6728

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