GENERAL INFO

Title: eptc_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256914
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -882.799184997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 -0.9111 -1.9099 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5702 -84.0500 -87.7399 -7.1647 -2.9483 -1.8487

JOB |

Energies

Energy Value Units
SCF Done: -882.799184997 Eh
Zero-point correction 0.273235 Eh
Thermal correction to Energy 0.288614 Eh
Thermal correction to Enthalpy 0.289558 Eh
Thermal correction to Gibbs Free Energy 0.229684 Eh
Sum of electronic and zero-point Energies -882.525950 Eh
Sum of electronic and thermal Energies -882.510571 Eh
Sum of electronic and thermal Enthalpies -882.509627 Eh
Sum of electronic and thermal Free Energies -882.569501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 -0.9111 -1.9099 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5702 -84.0500 -87.7399 -7.1647 -2.9483 -1.8487

JOB |

Energies

Energy Value Units
SCF Done: -882.799184997 Eh

Energy Value Units
HF -882.799185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 -0.9111 -1.9099 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5702 -84.0500 -87.7399 -7.1647 -2.9483 -1.8487

JOB |

Energies

Energy Value Units
SCF Done: -882.799184997 Eh

Energy Value Units
HF -882.799185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 -0.9111 -1.9099 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5702 -84.0500 -87.7399 -7.1647 -2.9483 -1.8487

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -882.835965651 Eh

Energy Value Units
HF -882.8359657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3928 -0.9372 -1.8927 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4690 -83.8122 -87.4674 -7.1570 -2.9298 -1.8298

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