GENERAL INFO

Title: Buprofezin_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344387
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: -1261.54380689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 -2.2423 -1.8421 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2628 -141.1088 -129.5334 6.0117 1.7682 -1.0133

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380689 Eh
Zero-point correction 0.370130 Eh
Thermal correction to Energy 0.391641 Eh
Thermal correction to Enthalpy 0.392585 Eh
Thermal correction to Gibbs Free Energy 0.319342 Eh
Sum of electronic and zero-point Energies -1261.173677 Eh
Sum of electronic and thermal Energies -1261.152166 Eh
Sum of electronic and thermal Enthalpies -1261.151222 Eh
Sum of electronic and thermal Free Energies -1261.224465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 -2.2423 -1.8421 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2628 -141.1088 -129.5334 6.0117 1.7682 -1.0133

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380689 Eh

Energy Value Units
HF -1261.5438069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 -2.2423 -1.8421 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2628 -141.1088 -129.5334 6.0117 1.7682 -1.0133

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380689 Eh

Energy Value Units
HF -1261.5438069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 -2.2423 -1.8421 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2628 -141.1088 -129.5334 6.0117 1.7682 -1.0133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.60816662 Eh

Energy Value Units
HF -1261.6081666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 -2.1869 -1.8141 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5282 -140.7779 -129.4996 5.8509 1.7309 -1.0457

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