GENERAL INFO

Title: dimethametryn_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403159
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: -1104.09576297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2868 4.2690 0.4975 4.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6938 -108.7576 -115.6561 -4.8752 -3.6528 -0.4984

JOB |

Energies

Energy Value Units
SCF Done: -1104.09576297 Eh
Zero-point correction 0.323935 Eh
Thermal correction to Energy 0.343674 Eh
Thermal correction to Enthalpy 0.344618 Eh
Thermal correction to Gibbs Free Energy 0.274119 Eh
Sum of electronic and zero-point Energies -1103.771828 Eh
Sum of electronic and thermal Energies -1103.752089 Eh
Sum of electronic and thermal Enthalpies -1103.751145 Eh
Sum of electronic and thermal Free Energies -1103.821644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2868 4.2690 0.4975 4.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6938 -108.7575 -115.6561 -4.8752 -3.6528 -0.4984

JOB |

Energies

Energy Value Units
SCF Done: -1104.09576297 Eh

Energy Value Units
HF -1104.095763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2868 4.2690 0.4975 4.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6938 -108.7576 -115.6561 -4.8752 -3.6528 -0.4984

JOB |

Energies

Energy Value Units
SCF Done: -1104.09576297 Eh

Energy Value Units
HF -1104.095763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2868 4.2690 0.4975 4.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6938 -108.7576 -115.6561 -4.8752 -3.6528 -0.4984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.14954489 Eh

Energy Value Units
HF -1104.1495449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3004 4.1905 0.4927 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5600 -108.1631 -115.3275 -4.6270 -3.6970 -0.3904

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