GENERAL INFO

Title: thiophanate_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467361
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: -1860.55854214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 2.7016 -3.3208 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7922 -194.2162 -175.9276 11.6333 -6.0923 10.9687

JOB |

Energies

Energy Value Units
SCF Done: -1860.55854214 Eh
Zero-point correction 0.312921 Eh
Thermal correction to Energy 0.336940 Eh
Thermal correction to Enthalpy 0.337885 Eh
Thermal correction to Gibbs Free Energy 0.257501 Eh
Sum of electronic and zero-point Energies -1860.245621 Eh
Sum of electronic and thermal Energies -1860.221602 Eh
Sum of electronic and thermal Enthalpies -1860.220658 Eh
Sum of electronic and thermal Free Energies -1860.301042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 2.7016 -3.3208 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7922 -194.2161 -175.9276 11.6332 -6.0923 10.9687

JOB |

Energies

Energy Value Units
SCF Done: -1860.55854214 Eh

Energy Value Units
HF -1860.5585421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 2.7016 -3.3208 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7922 -194.2162 -175.9276 11.6333 -6.0923 10.9687

JOB |

Energies

Energy Value Units
SCF Done: -1860.55854214 Eh

Energy Value Units
HF -1860.5585421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 2.7016 -3.3208 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7922 -194.2162 -175.9276 11.6333 -6.0923 10.9687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.64363873 Eh

Energy Value Units
HF -1860.6436387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3544 2.6893 -3.2788 4.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5945 -194.0820 -175.3131 11.4223 -6.2390 10.8399

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