GENERAL INFO

Title: octhilinone_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380942
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19NOS
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: -958.992858911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0709 -0.3155 -2.7591 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5798 -87.0149 -101.9060 -0.5140 -2.2428 3.7804

JOB |

Energies

Energy Value Units
SCF Done: -958.992858911 Eh
Zero-point correction 0.287058 Eh
Thermal correction to Energy 0.302500 Eh
Thermal correction to Enthalpy 0.303444 Eh
Thermal correction to Gibbs Free Energy 0.242231 Eh
Sum of electronic and zero-point Energies -958.705801 Eh
Sum of electronic and thermal Energies -958.690359 Eh
Sum of electronic and thermal Enthalpies -958.689415 Eh
Sum of electronic and thermal Free Energies -958.750628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0709 -0.3155 -2.7591 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5797 -87.0149 -101.9060 -0.5140 -2.2428 3.7804

JOB |

Energies

Energy Value Units
SCF Done: -958.992858911 Eh

Energy Value Units
HF -958.9928589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0709 -0.3155 -2.7591 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5798 -87.0149 -101.9060 -0.5140 -2.2428 3.7804

JOB |

Energies

Energy Value Units
SCF Done: -958.992858911 Eh

Energy Value Units
HF -958.9928589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0709 -0.3155 -2.7591 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5798 -87.0149 -101.9060 -0.5140 -2.2428 3.7804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.039269497 Eh

Energy Value Units
HF -959.0392695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0187 -0.2829 -2.6587 3.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4682 -86.9943 -101.5294 -0.5239 -2.0299 3.5827

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