GENERAL INFO

Title: tebuthiuron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403033
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: -1045.26034958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3875 -0.9637 -0.0010 3.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3252 -95.8555 -99.1331 8.1624 0.0032 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1045.26034958 Eh
Zero-point correction 0.254856 Eh
Thermal correction to Energy 0.271670 Eh
Thermal correction to Enthalpy 0.272615 Eh
Thermal correction to Gibbs Free Energy 0.209256 Eh
Sum of electronic and zero-point Energies -1045.005493 Eh
Sum of electronic and thermal Energies -1044.988679 Eh
Sum of electronic and thermal Enthalpies -1044.987735 Eh
Sum of electronic and thermal Free Energies -1045.051093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3875 -0.9637 -0.0010 3.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3252 -95.8555 -99.1330 8.1624 0.0032 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1045.26034958 Eh

Energy Value Units
HF -1045.2603496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3875 -0.9637 -0.0010 3.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3252 -95.8555 -99.1331 8.1624 0.0032 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1045.26034958 Eh

Energy Value Units
HF -1045.2603496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3875 -0.9637 -0.0010 3.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3252 -95.8555 -99.1331 8.1624 0.0032 -0.0056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1045.31250520 Eh

Energy Value Units
HF -1045.3125052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3398 -0.9110 -0.0010 3.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0656 -95.6622 -98.7177 8.0909 0.0032 -0.0054

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