GENERAL INFO

Title: thiophanate_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467360
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: -1860.55852694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 2.4813 0.0564 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852694 Eh
Zero-point correction 0.313079 Eh
Thermal correction to Energy 0.337146 Eh
Thermal correction to Enthalpy 0.338090 Eh
Thermal correction to Gibbs Free Energy 0.257063 Eh
Sum of electronic and zero-point Energies -1860.245448 Eh
Sum of electronic and thermal Energies -1860.221381 Eh
Sum of electronic and thermal Enthalpies -1860.220437 Eh
Sum of electronic and thermal Free Energies -1860.301463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 2.4813 0.0564 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852694 Eh

Energy Value Units
HF -1860.5585269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 2.4813 0.0564 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970

JOB |

Energies

Energy Value Units
SCF Done: -1860.55852694 Eh

Energy Value Units
HF -1860.5585269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 2.4813 0.0564 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.64348353 Eh

Energy Value Units
HF -1860.6434835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.5057 0.0814 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7346 -181.3522 -180.3130 14.5186 9.1881 -13.2775

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