GENERAL INFO

Title: thiophanate_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397222
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: -1861.09960844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6453 2.1272 -0.1975 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713

JOB |

Energies

Energy Value Units
SCF Done: -1861.09960844 Eh
Zero-point correction 0.326216 Eh
Thermal correction to Energy 0.350824 Eh
Thermal correction to Enthalpy 0.351769 Eh
Thermal correction to Gibbs Free Energy 0.267419 Eh
Sum of electronic and zero-point Energies -1860.773393 Eh
Sum of electronic and thermal Energies -1860.748784 Eh
Sum of electronic and thermal Enthalpies -1860.747840 Eh
Sum of electronic and thermal Free Energies -1860.832189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6453 2.1272 -0.1975 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713

JOB |

Energies

Energy Value Units
SCF Done: -1861.09960844 Eh

Energy Value Units
HF -1861.0996084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6453 2.1272 -0.1975 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713

JOB |

Energies

Energy Value Units
SCF Done: -1861.09960844 Eh

Energy Value Units
HF -1861.0996084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6453 2.1272 -0.1975 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.18610043 Eh

Energy Value Units
HF -1861.1861004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6589 2.1527 -0.1882 3.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8976 -130.8889 -174.7489 3.2160 -0.2383 4.3937

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