GENERAL INFO

Title: bentazon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376003
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O3S
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: -1121.86029972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6151 -0.8706 -1.4632 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1121.86029972 Eh
Zero-point correction 0.217062 Eh
Thermal correction to Energy 0.231488 Eh
Thermal correction to Enthalpy 0.232432 Eh
Thermal correction to Gibbs Free Energy 0.175932 Eh
Sum of electronic and zero-point Energies -1121.643237 Eh
Sum of electronic and thermal Energies -1121.628812 Eh
Sum of electronic and thermal Enthalpies -1121.627868 Eh
Sum of electronic and thermal Free Energies -1121.684367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6151 -0.8706 -1.4632 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1121.86029972 Eh

Energy Value Units
HF -1121.8602997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6151 -0.8706 -1.4632 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484

JOB |

Energies

Energy Value Units
SCF Done: -1121.86029972 Eh

Energy Value Units
HF -1121.8602997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6151 -0.8706 -1.4632 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0775 -104.5151 -107.9579 8.8451 0.5136 4.6484

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1121.96627299 Eh

Energy Value Units
HF -1121.966273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5140 -0.9117 -1.4579 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0936 -104.1099 -106.9173 8.4842 0.4324 4.5234

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