GENERAL INFO

Title: thiophanate_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273724
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: -1861.10215005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5131 -1.5285 -2.4952 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5627 -153.3952 -166.7409 -13.2701 -4.5592 -0.2219

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215005 Eh
Zero-point correction 0.327244 Eh
Thermal correction to Energy 0.351394 Eh
Thermal correction to Enthalpy 0.352338 Eh
Thermal correction to Gibbs Free Energy 0.271034 Eh
Sum of electronic and zero-point Energies -1860.774906 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 -1860.831116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5131 -1.5285 -2.4952 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5627 -153.3952 -166.7409 -13.2701 -4.5592 -0.2219

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215005 Eh

Energy Value Units
HF -1861.1021501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5131 -1.5285 -2.4952 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5627 -153.3952 -166.7409 -13.2701 -4.5592 -0.2219

JOB |

Energies

Energy Value Units
SCF Done: -1861.10215005 Eh

Energy Value Units
HF -1861.1021501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5131 -1.5285 -2.4952 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5627 -153.3952 -166.7409 -13.2701 -4.5592 -0.2219

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.18863552 Eh

Energy Value Units
HF -1861.1886355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4617 -1.4373 -2.4029 7.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8023 -152.8263 -166.0244 -12.9432 -4.4815 -0.1988

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