GENERAL INFO

Title: thiophanate-methyl_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397227
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9126 0.0006 -0.0003 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.2041 -151.1019 0.0027 0.0010 -20.9039

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201253 Eh
Zero-point correction 0.269509 Eh
Thermal correction to Energy 0.291084 Eh
Thermal correction to Enthalpy 0.292029 Eh
Thermal correction to Gibbs Free Energy 0.217523 Eh
Sum of electronic and zero-point Energies -1782.192503 Eh
Sum of electronic and thermal Energies -1782.170928 Eh
Sum of electronic and thermal Enthalpies -1782.169984 Eh
Sum of electronic and thermal Free Energies -1782.244489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9126 0.0006 -0.0003 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.2041 -151.1019 0.0027 0.0010 -20.9039

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201253 Eh

Energy Value Units
HF -1782.4620125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9126 0.0006 -0.0003 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.2041 -151.1019 0.0027 0.0010 -20.9039

JOB |

Energies

Energy Value Units
SCF Done: -1782.46201253 Eh

Energy Value Units
HF -1782.4620125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9126 0.0006 -0.0003 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -163.2041 -151.1019 0.0027 0.0010 -20.9039

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.54196624 Eh

Energy Value Units
HF -1782.5419662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9350 0.0006 -0.0002 7.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8631 -162.2234 -150.6221 0.0026 0.0009 -20.7826

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