GENERAL INFO

Title: dimethametryn_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N5S
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: -1104.09584441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 -2.2433 0.7884 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0594 -101.3392 -115.9567 -12.0613 -1.0629 1.1647

JOB |

Energies

Energy Value Units
SCF Done: -1104.09584441 Eh
Zero-point correction 0.324220 Eh
Thermal correction to Energy 0.343841 Eh
Thermal correction to Enthalpy 0.344785 Eh
Thermal correction to Gibbs Free Energy 0.274941 Eh
Sum of electronic and zero-point Energies -1103.771624 Eh
Sum of electronic and thermal Energies -1103.752003 Eh
Sum of electronic and thermal Enthalpies -1103.751059 Eh
Sum of electronic and thermal Free Energies -1103.820903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 -2.2433 0.7884 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0594 -101.3392 -115.9567 -12.0613 -1.0629 1.1647

JOB |

Energies

Energy Value Units
SCF Done: -1104.09584441 Eh

Energy Value Units
HF -1104.0958444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 -2.2433 0.7884 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0594 -101.3392 -115.9567 -12.0613 -1.0629 1.1647

JOB |

Energies

Energy Value Units
SCF Done: -1104.09584441 Eh

Energy Value Units
HF -1104.0958444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 -2.2433 0.7884 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0594 -101.3392 -115.9567 -12.0613 -1.0629 1.1647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.14959429 Eh

Energy Value Units
HF -1104.1495943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0580 -2.2007 0.7713 3.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8151 -100.8226 -115.6266 -11.8675 -1.1903 1.1724

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