GENERAL INFO

Title: isofetamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424100
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: -1456.19003155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 3.5496 -3.2232 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2718 -164.0441 -153.5631 1.0114 -5.1816 -3.9451

JOB |

Energies

Energy Value Units
SCF Done: -1456.19003155 Eh
Zero-point correction 0.411762 Eh
Thermal correction to Energy 0.437894 Eh
Thermal correction to Enthalpy 0.438838 Eh
Thermal correction to Gibbs Free Energy 0.355825 Eh
Sum of electronic and zero-point Energies -1455.778270 Eh
Sum of electronic and thermal Energies -1455.752138 Eh
Sum of electronic and thermal Enthalpies -1455.751194 Eh
Sum of electronic and thermal Free Energies -1455.834206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 3.5496 -3.2232 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2718 -164.0441 -153.5631 1.0114 -5.1816 -3.9451

JOB |

Energies

Energy Value Units
SCF Done: -1456.19003155 Eh

Energy Value Units
HF -1456.1900316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 3.5496 -3.2232 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2718 -164.0441 -153.5631 1.0114 -5.1816 -3.9451

JOB |

Energies

Energy Value Units
SCF Done: -1456.19003155 Eh

Energy Value Units
HF -1456.1900316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 3.5496 -3.2232 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2718 -164.0441 -153.5631 1.0114 -5.1816 -3.9451

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.27066041 Eh

Energy Value Units
HF -1456.2706604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6544 3.4493 -3.1316 5.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0628 -163.4098 -153.3884 1.3567 -5.1737 -3.6420

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