GENERAL INFO

Title: dimethametryn_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403160
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: -1104.09587220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 -2.3731 0.7284 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2040 -101.1808 -116.3293 12.2633 -1.3491 1.0036

JOB |

Energies

Energy Value Units
SCF Done: -1104.09587220 Eh
Zero-point correction 0.324101 Eh
Thermal correction to Energy 0.343778 Eh
Thermal correction to Enthalpy 0.344722 Eh
Thermal correction to Gibbs Free Energy 0.274435 Eh
Sum of electronic and zero-point Energies -1103.771772 Eh
Sum of electronic and thermal Energies -1103.752094 Eh
Sum of electronic and thermal Enthalpies -1103.751150 Eh
Sum of electronic and thermal Free Energies -1103.821437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 -2.3731 0.7284 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2040 -101.1808 -116.3293 12.2633 -1.3491 1.0036

JOB |

Energies

Energy Value Units
SCF Done: -1104.09587220 Eh

Energy Value Units
HF -1104.0958722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 -2.3731 0.7284 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2040 -101.1808 -116.3293 12.2633 -1.3491 1.0036

JOB |

Energies

Energy Value Units
SCF Done: -1104.09587220 Eh

Energy Value Units
HF -1104.0958722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 -2.3731 0.7284 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2040 -101.1808 -116.3293 12.2633 -1.3491 1.0036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.14962575 Eh

Energy Value Units
HF -1104.1496257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2935 -2.3231 0.6844 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8722 -100.6881 -115.9995 12.0655 -1.2629 1.1021

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