GENERAL INFO

Title: thiophanate_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397225
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: -1861.10215018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5167 -1.5263 -2.4950 7.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5636 -153.3939 -166.7451 13.2697 4.5522 -0.2054

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215018 Eh
Zero-point correction 0.327242 Eh
Thermal correction to Energy 0.351394 Eh
Thermal correction to Enthalpy 0.352338 Eh
Thermal correction to Gibbs Free Energy 0.271014 Eh
Sum of electronic and zero-point Energies -1860.774908 Eh
Sum of electronic and thermal Energies -1860.750756 Eh
Sum of electronic and thermal Enthalpies -1860.749812 Eh
Sum of electronic and thermal Free Energies -1860.831136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5167 -1.5263 -2.4950 7.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5636 -153.3939 -166.7451 13.2697 4.5522 -0.2054

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215019 Eh

Energy Value Units
HF -1861.1021502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5167 -1.5263 -2.4950 7.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5636 -153.3939 -166.7451 13.2697 4.5522 -0.2054

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215019 Eh

Energy Value Units
HF -1861.1021502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5167 -1.5263 -2.4950 7.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5636 -153.3939 -166.7451 13.2697 4.5522 -0.2054

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.18863698 Eh

Energy Value Units
HF -1861.188637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4652 -1.4350 -2.4028 7.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8029 -152.8247 -166.0287 12.9426 4.4745 -0.1827

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