GENERAL INFO

Title: Buprofezin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344388
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N3OS
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: -1261.54389876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 -1.9574 2.0855 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1565 -133.7158 -136.9121 3.2837 -0.8177 3.8382

JOB |

Energies

Energy Value Units
SCF Done: -1261.54389876 Eh
Zero-point correction 0.370340 Eh
Thermal correction to Energy 0.391743 Eh
Thermal correction to Enthalpy 0.392687 Eh
Thermal correction to Gibbs Free Energy 0.320049 Eh
Sum of electronic and zero-point Energies -1261.173559 Eh
Sum of electronic and thermal Energies -1261.152155 Eh
Sum of electronic and thermal Enthalpies -1261.151211 Eh
Sum of electronic and thermal Free Energies -1261.223850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 -1.9574 2.0855 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1565 -133.7158 -136.9121 3.2838 -0.8177 3.8382

JOB |

Energies

Energy Value Units
SCF Done: -1261.54389875 Eh

Energy Value Units
HF -1261.5438988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 -1.9574 2.0855 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1565 -133.7158 -136.9121 3.2837 -0.8177 3.8382

JOB |

Energies

Energy Value Units
SCF Done: -1261.54389876 Eh

Energy Value Units
HF -1261.5438988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 -1.9574 2.0855 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1565 -133.7158 -136.9121 3.2837 -0.8177 3.8382

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.60806553 Eh

Energy Value Units
HF -1261.6080655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1471 -1.9080 2.0378 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4658 -133.7332 -136.5323 3.2464 -0.8151 3.7548

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