GENERAL INFO

Title: dimethametryn_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403157
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: -1104.09578446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 4.4234 0.4371 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2741 -109.0263 -116.2148 -5.6756 -1.3528 -0.9527

JOB |

Energies

Energy Value Units
SCF Done: -1104.09578446 Eh
Zero-point correction 0.323921 Eh
Thermal correction to Energy 0.343689 Eh
Thermal correction to Enthalpy 0.344633 Eh
Thermal correction to Gibbs Free Energy 0.274146 Eh
Sum of electronic and zero-point Energies -1103.771863 Eh
Sum of electronic and thermal Energies -1103.752096 Eh
Sum of electronic and thermal Enthalpies -1103.751151 Eh
Sum of electronic and thermal Free Energies -1103.821638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 4.4233 0.4371 4.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2742 -109.0263 -116.2148 -5.6756 -1.3528 -0.9527

JOB |

Energies

Energy Value Units
SCF Done: -1104.09578446 Eh

Energy Value Units
HF -1104.0957845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 4.4234 0.4371 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2741 -109.0263 -116.2148 -5.6756 -1.3528 -0.9527

JOB |

Energies

Energy Value Units
SCF Done: -1104.09578446 Eh

Energy Value Units
HF -1104.0957845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 4.4234 0.4371 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2741 -109.0263 -116.2148 -5.6756 -1.3528 -0.9527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.14955895 Eh

Energy Value Units
HF -1104.1495589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5408 4.3371 0.3983 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0744 -108.4382 -115.8825 -5.4466 -1.3328 -1.0552

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