GENERAL INFO

Title: isofetamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424097
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: -1456.18930782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3203 3.3466 -1.8985 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1645 -161.6083 -157.7434 1.5079 -14.6283 -0.3868

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930782 Eh
Zero-point correction 0.411765 Eh
Thermal correction to Energy 0.437931 Eh
Thermal correction to Enthalpy 0.438875 Eh
Thermal correction to Gibbs Free Energy 0.355424 Eh
Sum of electronic and zero-point Energies -1455.777543 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 -1455.833884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3203 3.3466 -1.8985 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1645 -161.6083 -157.7434 1.5079 -14.6282 -0.3868

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930782 Eh

Energy Value Units
HF -1456.1893078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3203 3.3466 -1.8985 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1645 -161.6083 -157.7434 1.5079 -14.6283 -0.3868

JOB |

Energies

Energy Value Units
SCF Done: -1456.18930782 Eh

Energy Value Units
HF -1456.1893078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3203 3.3466 -1.8985 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1645 -161.6083 -157.7434 1.5079 -14.6283 -0.3868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.26997206 Eh

Energy Value Units
HF -1456.2699721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3224 3.3076 -1.9032 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0419 -161.2920 -157.4104 1.6096 -14.0238 -0.1436

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