GENERAL INFO

Title: thiophanate-methyl_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467354
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: -1781.89164672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6052 -8.4023 -1.3787 10.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9982 -207.1359 -158.4719 -5.3206 4.1556 11.1201

JOB |

Energies

Energy Value Units
SCF Done: -1781.89164672 Eh
Zero-point correction 0.256130 Eh
Thermal correction to Energy 0.277701 Eh
Thermal correction to Enthalpy 0.278645 Eh
Thermal correction to Gibbs Free Energy 0.202476 Eh
Sum of electronic and zero-point Energies -1781.635517 Eh
Sum of electronic and thermal Energies -1781.613945 Eh
Sum of electronic and thermal Enthalpies -1781.613001 Eh
Sum of electronic and thermal Free Energies -1781.689171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6052 -8.4023 -1.3787 10.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9982 -207.1359 -158.4719 -5.3206 4.1556 11.1201

JOB |

Energies

Energy Value Units
SCF Done: -1781.89164672 Eh

Energy Value Units
HF -1781.8916467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6052 -8.4023 -1.3787 10.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9982 -207.1359 -158.4719 -5.3206 4.1556 11.1201

JOB |

Energies

Energy Value Units
SCF Done: -1781.89164672 Eh

Energy Value Units
HF -1781.8916467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6052 -8.4023 -1.3787 10.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9982 -207.1359 -158.4719 -5.3206 4.1556 11.1201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1781.97297561 Eh

Energy Value Units
HF -1781.9729756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6209 -8.1742 -1.3530 10.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1901 -205.5619 -157.9740 -5.2500 4.0488 10.9565

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