GENERAL INFO

Title: thiophanate_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273725
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: -1861.10215020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 -1.5255 -2.4943 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5671 -153.3913 -166.7474 13.2705 4.5514 -0.2007

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215020 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 0.271015 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 -1860.831135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 -1.5255 -2.4943 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5671 -153.3913 -166.7474 13.2705 4.5514 -0.2007

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215020 Eh

Energy Value Units
HF -1861.1021502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 -1.5255 -2.4943 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5671 -153.3913 -166.7474 13.2705 4.5514 -0.2007

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215020 Eh

Energy Value Units
HF -1861.1021502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 -1.5255 -2.4943 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5671 -153.3913 -166.7474 13.2705 4.5514 -0.2007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.18863668 Eh

Energy Value Units
HF -1861.1886367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4658 -1.4342 -2.4021 7.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8064 -152.8220 -166.0309 12.9433 4.4739 -0.1781

Report data Creative Commons License
This HTML file Creative Commons License