GENERAL INFO

Title: eptc_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369555
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: -882.793125081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7396 1.4556 -0.1968 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4555 -86.9878 -85.9802 -0.8452 2.2691 1.4229

JOB |

Energies

Energy Value Units
SCF Done: -882.793125081 Eh
Zero-point correction 0.273863 Eh
Thermal correction to Energy 0.289287 Eh
Thermal correction to Enthalpy 0.290232 Eh
Thermal correction to Gibbs Free Energy 0.230250 Eh
Sum of electronic and zero-point Energies -882.519262 Eh
Sum of electronic and thermal Energies -882.503838 Eh
Sum of electronic and thermal Enthalpies -882.502894 Eh
Sum of electronic and thermal Free Energies -882.562875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7396 1.4556 -0.1968 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4555 -86.9878 -85.9802 -0.8452 2.2691 1.4229

JOB |

Energies

Energy Value Units
SCF Done: -882.793125081 Eh

Energy Value Units
HF -882.7931251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7396 1.4556 -0.1968 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4555 -86.9878 -85.9802 -0.8452 2.2691 1.4229

JOB |

Energies

Energy Value Units
SCF Done: -882.793125081 Eh

Energy Value Units
HF -882.7931251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7396 1.4556 -0.1968 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4555 -86.9878 -85.9802 -0.8452 2.2691 1.4229

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -882.830422168 Eh

Energy Value Units
HF -882.8304222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6877 1.4455 -0.2048 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4384 -86.7077 -85.7258 -0.8370 2.2334 1.3928

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