GENERAL INFO

Title: tebuthiuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403026
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16N4OS
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: -1045.27424378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6497 0.0352 0.2341 5.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272

JOB |

Energies

Energy Value Units
SCF Done: -1045.27424378 Eh
Zero-point correction 0.254515 Eh
Thermal correction to Energy 0.271393 Eh
Thermal correction to Enthalpy 0.272337 Eh
Thermal correction to Gibbs Free Energy 0.209442 Eh
Sum of electronic and zero-point Energies -1045.019729 Eh
Sum of electronic and thermal Energies -1045.002851 Eh
Sum of electronic and thermal Enthalpies -1045.001906 Eh
Sum of electronic and thermal Free Energies -1045.064802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6497 0.0351 0.2341 5.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272

JOB |

Energies

Energy Value Units
SCF Done: -1045.27424378 Eh

Energy Value Units
HF -1045.2742438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6497 0.0352 0.2341 5.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272

JOB |

Energies

Energy Value Units
SCF Done: -1045.27424378 Eh

Energy Value Units
HF -1045.2742438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6497 0.0352 0.2341 5.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5884 -108.4213 -98.8958 18.5722 3.0739 -1.9272

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1045.32595946 Eh

Energy Value Units
HF -1045.3259595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6590 0.0345 0.2219 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8140 -107.9832 -98.5265 18.3446 3.0143 -1.8892

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