GENERAL INFO

Title: octhilinone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380945
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: -958.992642923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6572 1.2309 -2.1020 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9371 -91.2049 -98.4470 3.3577 3.7246 6.9853

JOB |

Energies

Energy Value Units
SCF Done: -958.992642923 Eh
Zero-point correction 0.286728 Eh
Thermal correction to Energy 0.302361 Eh
Thermal correction to Enthalpy 0.303305 Eh
Thermal correction to Gibbs Free Energy 0.241101 Eh
Sum of electronic and zero-point Energies -958.705915 Eh
Sum of electronic and thermal Energies -958.690282 Eh
Sum of electronic and thermal Enthalpies -958.689338 Eh
Sum of electronic and thermal Free Energies -958.751542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6572 1.2310 -2.1020 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9371 -91.2049 -98.4470 3.3577 3.7246 6.9853

JOB |

Energies

Energy Value Units
SCF Done: -958.992642923 Eh

Energy Value Units
HF -958.9926429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6572 1.2310 -2.1020 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9371 -91.2049 -98.4470 3.3577 3.7246 6.9853

JOB |

Energies

Energy Value Units
SCF Done: -958.992642923 Eh

Energy Value Units
HF -958.9926429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6572 1.2310 -2.1020 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9371 -91.2049 -98.4470 3.3577 3.7246 6.9853

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.039159237 Eh

Energy Value Units
HF -959.0391592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5771 1.2038 -2.0276 3.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1380 -90.9883 -98.1301 3.3595 3.4246 6.8108

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