GENERAL INFO

Title: isofetamid_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424093
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H25NO3S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9086 4.8159 3.4486 6.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1041 -161.7124 -159.4108 -2.9209 -21.0501 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553090 Eh
Zero-point correction 0.411537 Eh
Thermal correction to Energy 0.437555 Eh
Thermal correction to Enthalpy 0.438499 Eh
Thermal correction to Gibbs Free Energy 0.355815 Eh
Sum of electronic and zero-point Energies -1455.803994 Eh
Sum of electronic and thermal Energies -1455.777976 Eh
Sum of electronic and thermal Enthalpies -1455.777032 Eh
Sum of electronic and thermal Free Energies -1455.859716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9086 4.8159 3.4486 6.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1041 -161.7124 -159.4108 -2.9208 -21.0501 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553090 Eh

Energy Value Units
HF -1456.2155309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9086 4.8159 3.4486 6.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1041 -161.7124 -159.4108 -2.9209 -21.0501 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553090 Eh

Energy Value Units
HF -1456.2155309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9086 4.8159 3.4486 6.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1041 -161.7124 -159.4108 -2.9209 -21.0501 -0.5873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.29464098 Eh

Energy Value Units
HF -1456.294641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9516 4.8050 3.4729 6.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1129 -161.4733 -159.0021 -2.8896 -20.4090 -0.7794

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