GENERAL INFO

Title: thiophanate-methyl_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467356
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: -1781.89220919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -0.0398 -4.2089 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4177 -156.3936 -166.7198 17.0596 -1.8836 -2.2044

JOB |

Energies

Energy Value Units
SCF Done: -1781.89220919 Eh
Zero-point correction 0.256207 Eh
Thermal correction to Energy 0.277522 Eh
Thermal correction to Enthalpy 0.278466 Eh
Thermal correction to Gibbs Free Energy 0.204047 Eh
Sum of electronic and zero-point Energies -1781.636002 Eh
Sum of electronic and thermal Energies -1781.614687 Eh
Sum of electronic and thermal Enthalpies -1781.613743 Eh
Sum of electronic and thermal Free Energies -1781.688162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -0.0398 -4.2089 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4177 -156.3936 -166.7198 17.0596 -1.8836 -2.2044

JOB |

Energies

Energy Value Units
SCF Done: -1781.89220919 Eh

Energy Value Units
HF -1781.8922092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -0.0398 -4.2089 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4177 -156.3936 -166.7198 17.0596 -1.8836 -2.2044

JOB |

Energies

Energy Value Units
SCF Done: -1781.89220919 Eh

Energy Value Units
HF -1781.8922092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -0.0398 -4.2089 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4177 -156.3936 -166.7198 17.0596 -1.8836 -2.2044

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1781.97280459 Eh

Energy Value Units
HF -1781.9728046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8123 0.1312 -4.0802 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0887 -156.3444 -166.0433 16.9463 -1.5738 -2.1307

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