GENERAL INFO

Title: tebuthiuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403028
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: -1045.27259881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3696 -1.6183 0.0009 5.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3528 -94.4941 -98.6193 -12.8722 -0.0024 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1045.27259881 Eh
Zero-point correction 0.254008 Eh
Thermal correction to Energy 0.270131 Eh
Thermal correction to Enthalpy 0.271075 Eh
Thermal correction to Gibbs Free Energy 0.208983 Eh
Sum of electronic and zero-point Energies -1045.018591 Eh
Sum of electronic and thermal Energies -1045.002468 Eh
Sum of electronic and thermal Enthalpies -1045.001524 Eh
Sum of electronic and thermal Free Energies -1045.063616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3696 -1.6183 0.0009 5.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3528 -94.4941 -98.6193 -12.8722 -0.0024 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1045.27259881 Eh

Energy Value Units
HF -1045.2725988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3696 -1.6183 0.0009 5.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3528 -94.4941 -98.6193 -12.8722 -0.0024 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1045.27259881 Eh

Energy Value Units
HF -1045.2725988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3696 -1.6183 0.0009 5.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3528 -94.4941 -98.6193 -12.8722 -0.0024 0.0015

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1045.32393468 Eh

Energy Value Units
HF -1045.3239347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3244 -1.5767 0.0010 5.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1314 -94.2722 -98.2095 -12.7642 -0.0028 0.0016

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