GENERAL INFO

Title: eptc_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369556
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: -882.793255030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0514 -0.4626 -0.8507 2.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7076 -84.4740 -87.1785 -3.9248 -1.6931 -1.2551

JOB |

Energies

Energy Value Units
SCF Done: -882.793255030 Eh
Zero-point correction 0.273854 Eh
Thermal correction to Energy 0.289285 Eh
Thermal correction to Enthalpy 0.290229 Eh
Thermal correction to Gibbs Free Energy 0.230212 Eh
Sum of electronic and zero-point Energies -882.519401 Eh
Sum of electronic and thermal Energies -882.503970 Eh
Sum of electronic and thermal Enthalpies -882.503026 Eh
Sum of electronic and thermal Free Energies -882.563044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0514 -0.4626 -0.8507 2.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7076 -84.4740 -87.1785 -3.9248 -1.6931 -1.2551

JOB |

Energies

Energy Value Units
SCF Done: -882.793255030 Eh

Energy Value Units
HF -882.793255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0514 -0.4626 -0.8507 2.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7076 -84.4740 -87.1785 -3.9248 -1.6931 -1.2551

JOB |

Energies

Energy Value Units
SCF Done: -882.793255030 Eh

Energy Value Units
HF -882.793255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0514 -0.4626 -0.8507 2.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7076 -84.4740 -87.1785 -3.9248 -1.6931 -1.2551

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -882.830588941 Eh

Energy Value Units
HF -882.8305889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0021 -0.4805 -0.8362 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6738 -84.2386 -86.9034 -3.8416 -1.6568 -1.2367

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