GENERAL INFO

Title: thiophanate-methyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397239
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O4S2
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: -1782.43516220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2669 -0.8860 -2.6924 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0764 -136.8673 -154.2786 14.1275 2.9454 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1782.43516220 Eh
Zero-point correction 0.270110 Eh
Thermal correction to Energy 0.292068 Eh
Thermal correction to Enthalpy 0.293012 Eh
Thermal correction to Gibbs Free Energy 0.215380 Eh
Sum of electronic and zero-point Energies -1782.165053 Eh
Sum of electronic and thermal Energies -1782.143095 Eh
Sum of electronic and thermal Enthalpies -1782.142150 Eh
Sum of electronic and thermal Free Energies -1782.219782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2669 -0.8860 -2.6924 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0764 -136.8673 -154.2786 14.1275 2.9454 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1782.43516220 Eh

Energy Value Units
HF -1782.4351622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2669 -0.8860 -2.6924 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0764 -136.8673 -154.2786 14.1275 2.9454 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1782.43516220 Eh

Energy Value Units
HF -1782.4351622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2669 -0.8860 -2.6924 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0764 -136.8673 -154.2786 14.1275 2.9454 -0.0556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.51741406 Eh

Energy Value Units
HF -1782.5174141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1839 -0.7813 -2.5787 6.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4244 -136.3315 -153.5794 13.8094 2.9788 -0.0221

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