GENERAL INFO

Title: methabenzthiazuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403114
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11N3OS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1025.62898079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9889 0.4773 -0.0007 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2019 -79.7502 -99.2516 -5.2610 0.0048 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1025.62898079 Eh
Zero-point correction 0.201300 Eh
Thermal correction to Energy 0.214501 Eh
Thermal correction to Enthalpy 0.215445 Eh
Thermal correction to Gibbs Free Energy 0.160100 Eh
Sum of electronic and zero-point Energies -1025.427680 Eh
Sum of electronic and thermal Energies -1025.414480 Eh
Sum of electronic and thermal Enthalpies -1025.413536 Eh
Sum of electronic and thermal Free Energies -1025.468881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9889 0.4773 -0.0007 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2019 -79.7502 -99.2516 -5.2610 0.0048 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1025.62898079 Eh

Energy Value Units
HF -1025.6289808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9889 0.4773 -0.0007 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2019 -79.7502 -99.2516 -5.2610 0.0048 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1025.62898079 Eh

Energy Value Units
HF -1025.6289808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9889 0.4773 -0.0007 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2019 -79.7502 -99.2516 -5.2610 0.0048 -0.0008

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.68117713 Eh

Energy Value Units
HF -1025.6811771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8915 0.4743 -0.0008 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1590 -79.8117 -98.7124 -5.1845 0.0052 -0.0010

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