GENERAL INFO

Title: thiophanate-methyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397233
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1782.46302764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6550 -2.0332 -4.7265 10.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8546 -142.6009 -157.9153 15.7845 9.1148 -2.6966

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Energies

Energy Value Units
SCF Done: -1782.46302764 Eh
Zero-point correction 0.269385 Eh
Thermal correction to Energy 0.291183 Eh
Thermal correction to Enthalpy 0.292127 Eh
Thermal correction to Gibbs Free Energy 0.216388 Eh
Sum of electronic and zero-point Energies -1782.193643 Eh
Sum of electronic and thermal Energies -1782.171844 Eh
Sum of electronic and thermal Enthalpies -1782.170900 Eh
Sum of electronic and thermal Free Energies -1782.246640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6550 -2.0332 -4.7265 10.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8546 -142.6009 -157.9153 15.7845 9.1148 -2.6966

JOB |

Energies

Energy Value Units
SCF Done: -1782.46302764 Eh

Energy Value Units
HF -1782.4630276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6550 -2.0332 -4.7265 10.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8546 -142.6009 -157.9153 15.7845 9.1148 -2.6966

JOB |

Energies

Energy Value Units
SCF Done: -1782.46302764 Eh

Energy Value Units
HF -1782.4630276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6550 -2.0332 -4.7265 10.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8546 -142.6009 -157.9153 15.7845 9.1148 -2.6966

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.54354991 Eh

Energy Value Units
HF -1782.5435499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6324 -1.9196 -4.5808 9.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1218 -141.9462 -157.2698 15.7242 9.1587 -2.6587

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