GENERAL INFO

Title: octhilinone_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380944
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: -958.992858922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 -0.3159 -2.7599 3.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5804 -87.0141 -101.9088 -0.5120 -2.2441 3.7793

JOB |

Energies

Energy Value Units
SCF Done: -958.992858922 Eh
Zero-point correction 0.287058 Eh
Thermal correction to Energy 0.302501 Eh
Thermal correction to Enthalpy 0.303445 Eh
Thermal correction to Gibbs Free Energy 0.242227 Eh
Sum of electronic and zero-point Energies -958.705801 Eh
Sum of electronic and thermal Energies -958.690358 Eh
Sum of electronic and thermal Enthalpies -958.689414 Eh
Sum of electronic and thermal Free Energies -958.750632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 -0.3159 -2.7599 3.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5803 -87.0141 -101.9088 -0.5120 -2.2441 3.7793

JOB |

Energies

Energy Value Units
SCF Done: -958.992858922 Eh

Energy Value Units
HF -958.9928589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 -0.3159 -2.7599 3.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5804 -87.0141 -101.9088 -0.5120 -2.2441 3.7793

JOB |

Energies

Energy Value Units
SCF Done: -958.992858922 Eh

Energy Value Units
HF -958.9928589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 -0.3159 -2.7599 3.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5804 -87.0141 -101.9088 -0.5120 -2.2441 3.7793

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.039270052 Eh

Energy Value Units
HF -959.0392701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0174 -0.2832 -2.6595 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4687 -86.9936 -101.5322 -0.5220 -2.0312 3.5816

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