GENERAL INFO

Title: thiophanate-methyl_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467355
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C12H13N4O4S2
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: -1781.89220916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -0.0399 -4.2085 4.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4157 -156.3912 -166.7235 -17.0596 1.8830 -2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1781.89220916 Eh
Zero-point correction 0.256209 Eh
Thermal correction to Energy 0.277524 Eh
Thermal correction to Enthalpy 0.278468 Eh
Thermal correction to Gibbs Free Energy 0.204045 Eh
Sum of electronic and zero-point Energies -1781.636000 Eh
Sum of electronic and thermal Energies -1781.614686 Eh
Sum of electronic and thermal Enthalpies -1781.613741 Eh
Sum of electronic and thermal Free Energies -1781.688164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -0.0399 -4.2085 4.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4157 -156.3912 -166.7235 -17.0596 1.8830 -2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1781.89220916 Eh

Energy Value Units
HF -1781.8922092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -0.0399 -4.2085 4.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4158 -156.3912 -166.7235 -17.0596 1.8830 -2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1781.89220916 Eh

Energy Value Units
HF -1781.8922092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -0.0399 -4.2085 4.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4158 -156.3912 -166.7235 -17.0596 1.8830 -2.2033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1781.97280565 Eh

Energy Value Units
HF -1781.9728057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 0.1312 -4.0798 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0869 -156.3421 -166.0470 -16.9462 1.5732 -2.1296

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