GENERAL INFO

Title: octhilinone_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380943
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: -958.990469860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -3.5624 -0.1903 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6019 -102.9440 -95.1659 -12.0928 -6.1111 0.1188

JOB |

Energies

Energy Value Units
SCF Done: -958.990469860 Eh
Zero-point correction 0.286164 Eh
Thermal correction to Energy 0.302180 Eh
Thermal correction to Enthalpy 0.303124 Eh
Thermal correction to Gibbs Free Energy 0.239581 Eh
Sum of electronic and zero-point Energies -958.704306 Eh
Sum of electronic and thermal Energies -958.688290 Eh
Sum of electronic and thermal Enthalpies -958.687345 Eh
Sum of electronic and thermal Free Energies -958.750889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -3.5624 -0.1903 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6019 -102.9440 -95.1659 -12.0928 -6.1111 0.1188

JOB |

Energies

Energy Value Units
SCF Done: -958.990469860 Eh

Energy Value Units
HF -958.9904699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -3.5624 -0.1903 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6019 -102.9440 -95.1659 -12.0928 -6.1111 0.1188

JOB |

Energies

Energy Value Units
SCF Done: -958.990469860 Eh

Energy Value Units
HF -958.9904699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -3.5624 -0.1903 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6019 -102.9440 -95.1659 -12.0928 -6.1111 0.1188

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.037355099 Eh

Energy Value Units
HF -959.0373551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0839 -3.4445 -0.1646 3.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7235 -102.6980 -94.8174 -11.6327 -5.9182 0.1009

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