GENERAL INFO

Title: tebuthiuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403035
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

JOB |

Energies

Energy Value Units
SCF Done: -1045.25978965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3445 -0.9596 0.0006 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9106 -96.2055 -99.1152 -8.1962 -0.0027 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1045.25978965 Eh
Zero-point correction 0.254823 Eh
Thermal correction to Energy 0.270804 Eh
Thermal correction to Enthalpy 0.271748 Eh
Thermal correction to Gibbs Free Energy 0.210377 Eh
Sum of electronic and zero-point Energies -1045.004966 Eh
Sum of electronic and thermal Energies -1044.988986 Eh
Sum of electronic and thermal Enthalpies -1044.988042 Eh
Sum of electronic and thermal Free Energies -1045.049413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3445 -0.9596 0.0006 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9106 -96.2055 -99.1152 -8.1962 -0.0027 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1045.25978965 Eh

Energy Value Units
HF -1045.2597896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3445 -0.9596 0.0006 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9105 -96.2055 -99.1152 -8.1961 -0.0027 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1045.25978965 Eh

Energy Value Units
HF -1045.2597896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3445 -0.9596 0.0006 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9105 -96.2055 -99.1152 -8.1961 -0.0027 0.0018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1045.31191629 Eh

Energy Value Units
HF -1045.3119163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2941 -0.9121 0.0007 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6235 -96.0290 -98.6967 -8.1128 -0.0029 0.0019

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