GENERAL INFO

Title: isofetamid_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424098
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

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3143 3.3486 -1.8993 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1470 -161.6055 -157.7508 1.4964 -14.6277 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930751 Eh
Zero-point correction 0.411761 Eh
Thermal correction to Energy 0.437930 Eh
Thermal correction to Enthalpy 0.438874 Eh
Thermal correction to Gibbs Free Energy 0.355408 Eh
Sum of electronic and zero-point Energies -1455.777546 Eh
Sum of electronic and thermal Energies -1455.751377 Eh
Sum of electronic and thermal Enthalpies -1455.750433 Eh
Sum of electronic and thermal Free Energies -1455.833899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3143 3.3486 -1.8993 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1470 -161.6055 -157.7508 1.4964 -14.6277 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930751 Eh

Energy Value Units
HF -1456.1893075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3143 3.3486 -1.8993 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1470 -161.6055 -157.7508 1.4964 -14.6277 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930751 Eh

Energy Value Units
HF -1456.1893075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3143 3.3486 -1.8993 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1470 -161.6055 -157.7508 1.4964 -14.6277 -0.3694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.26997129 Eh

Energy Value Units
HF -1456.2699713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3165 3.3096 -1.9040 4.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0248 -161.2898 -157.4173 1.5975 -14.0230 -0.1271

Report data Creative Commons License
This HTML file Creative Commons License