GENERAL INFO

Title: eptc_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369552
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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: -882.791083807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 1.8385 -0.6163 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252

JOB |

Energies

Energy Value Units
SCF Done: -882.791083807 Eh
Zero-point correction 0.273441 Eh
Thermal correction to Energy 0.289258 Eh
Thermal correction to Enthalpy 0.290202 Eh
Thermal correction to Gibbs Free Energy 0.228456 Eh
Sum of electronic and zero-point Energies -882.517643 Eh
Sum of electronic and thermal Energies -882.501826 Eh
Sum of electronic and thermal Enthalpies -882.500882 Eh
Sum of electronic and thermal Free Energies -882.562628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 1.8385 -0.6163 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252

JOB |

Energies

Energy Value Units
SCF Done: -882.791083807 Eh

Energy Value Units
HF -882.7910838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 1.8385 -0.6163 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252

JOB |

Energies

Energy Value Units
SCF Done: -882.791083807 Eh

Energy Value Units
HF -882.7910838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 1.8385 -0.6163 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5863 -87.0125 -85.7932 2.5758 -0.2909 2.1252

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -882.828656854 Eh

Energy Value Units
HF -882.8286569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0113 1.8224 -0.6123 2.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5741 -86.7554 -85.5141 2.4798 -0.2723 2.1142

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