GENERAL INFO

Title: isofetamid_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424096
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: -1456.19003135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6576 3.5521 -3.2226 6.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2803 -164.0496 -153.5593 0.9998 -5.1940 -3.9430

JOB |

Energies

Energy Value Units
SCF Done: -1456.19003135 Eh
Zero-point correction 0.411761 Eh
Thermal correction to Energy 0.437892 Eh
Thermal correction to Enthalpy 0.438836 Eh
Thermal correction to Gibbs Free Energy 0.355834 Eh
Sum of electronic and zero-point Energies -1455.778270 Eh
Sum of electronic and thermal Energies -1455.752139 Eh
Sum of electronic and thermal Enthalpies -1455.751195 Eh
Sum of electronic and thermal Free Energies -1455.834198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6576 3.5521 -3.2226 6.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2803 -164.0496 -153.5593 0.9998 -5.1940 -3.9430

JOB |

Energies

Energy Value Units
SCF Done: -1456.19003135 Eh

Energy Value Units
HF -1456.1900314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6576 3.5521 -3.2226 6.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2803 -164.0496 -153.5593 0.9998 -5.1940 -3.9430

JOB |

Energies

Energy Value Units
SCF Done: -1456.19003135 Eh

Energy Value Units
HF -1456.1900314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6576 3.5521 -3.2226 6.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2803 -164.0496 -153.5593 0.9998 -5.1940 -3.9430

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.27065907 Eh

Energy Value Units
HF -1456.2706591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6514 3.4517 -3.1312 5.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0713 -163.4149 -153.3848 1.3457 -5.1856 -3.6399

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