GENERAL INFO

Title: thiophanate_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467362
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17N4O4S2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 2.4825 0.0568 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6740 -181.7911 -180.7212 14.6291 9.3887 -13.2958

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852696 Eh
Zero-point correction 0.313078 Eh
Thermal correction to Energy 0.337145 Eh
Thermal correction to Enthalpy 0.338089 Eh
Thermal correction to Gibbs Free Energy 0.257058 Eh
Sum of electronic and zero-point Energies -1860.245449 Eh
Sum of electronic and thermal Energies -1860.221382 Eh
Sum of electronic and thermal Enthalpies -1860.220438 Eh
Sum of electronic and thermal Free Energies -1860.301469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 2.4825 0.0568 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6739 -181.7911 -180.7212 14.6291 9.3887 -13.2958

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852696 Eh

Energy Value Units
HF -1860.558527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 2.4825 0.0568 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6740 -181.7911 -180.7212 14.6291 9.3887 -13.2958

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852696 Eh

Energy Value Units
HF -1860.558527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 2.4825 0.0568 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6740 -181.7911 -180.7212 14.6291 9.3887 -13.2958

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.64348401 Eh

Energy Value Units
HF -1860.643484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 2.5068 0.0818 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7329 -181.3504 -180.3165 14.5168 9.1917 -13.2764

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