GENERAL INFO

Title: octhilinone_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380946
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: -958.991454960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 0.2505 -3.4852 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4586 -88.1996 -102.8381 3.0969 11.0506 4.7281

JOB |

Energies

Energy Value Units
SCF Done: -958.991454960 Eh
Zero-point correction 0.286309 Eh
Thermal correction to Energy 0.302177 Eh
Thermal correction to Enthalpy 0.303121 Eh
Thermal correction to Gibbs Free Energy 0.239986 Eh
Sum of electronic and zero-point Energies -958.705146 Eh
Sum of electronic and thermal Energies -958.689278 Eh
Sum of electronic and thermal Enthalpies -958.688334 Eh
Sum of electronic and thermal Free Energies -958.751469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 0.2505 -3.4852 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4586 -88.1996 -102.8381 3.0969 11.0506 4.7281

JOB |

Energies

Energy Value Units
SCF Done: -958.991454960 Eh

Energy Value Units
HF -958.991455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 0.2505 -3.4852 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4586 -88.1996 -102.8381 3.0969 11.0506 4.7281

JOB |

Energies

Energy Value Units
SCF Done: -958.991454960 Eh

Energy Value Units
HF -958.991455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 0.2505 -3.4852 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4586 -88.1996 -102.8381 3.0969 11.0506 4.7281

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.038143344 Eh

Energy Value Units
HF -959.0381433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1624 0.2525 -3.3706 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2304 -88.0793 -102.5819 3.0095 10.6745 4.5811

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