GENERAL INFO

Title: methabenzthiazuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403112
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1025.62347828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0331 4.2019 0.0039 6.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9930 -92.3491 -99.3952 16.3311 0.0190 -0.0014

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Energies

Energy Value Units
SCF Done: -1025.62347828 Eh
Zero-point correction 0.201391 Eh
Thermal correction to Energy 0.213814 Eh
Thermal correction to Enthalpy 0.214758 Eh
Thermal correction to Gibbs Free Energy 0.162316 Eh
Sum of electronic and zero-point Energies -1025.422088 Eh
Sum of electronic and thermal Energies -1025.409665 Eh
Sum of electronic and thermal Enthalpies -1025.408721 Eh
Sum of electronic and thermal Free Energies -1025.461163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0331 4.2020 0.0039 6.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9930 -92.3491 -99.3952 16.3311 0.0190 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1025.62347828 Eh

Energy Value Units
HF -1025.6234783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0331 4.2019 0.0039 6.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9930 -92.3491 -99.3952 16.3311 0.0190 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1025.62347828 Eh

Energy Value Units
HF -1025.6234783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0331 4.2019 0.0039 6.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9930 -92.3491 -99.3952 16.3311 0.0190 -0.0014

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1025.67605635 Eh

Energy Value Units
HF -1025.6760563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1441 4.1551 0.0037 6.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4599 -92.1478 -98.8894 15.9880 0.0181 -0.0014

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