GENERAL INFO

Title: isofetamid_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424099
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: -1456.18874979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9974 3.3738 -1.9370 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188

JOB |

Energies

Energy Value Units
SCF Done: -1456.18874979 Eh
Zero-point correction 0.411642 Eh
Thermal correction to Energy 0.437889 Eh
Thermal correction to Enthalpy 0.438833 Eh
Thermal correction to Gibbs Free Energy 0.354796 Eh
Sum of electronic and zero-point Energies -1455.777108 Eh
Sum of electronic and thermal Energies -1455.750861 Eh
Sum of electronic and thermal Enthalpies -1455.749917 Eh
Sum of electronic and thermal Free Energies -1455.833953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9974 3.3738 -1.9370 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188

JOB |

Energies

Energy Value Units
SCF Done: -1456.18874979 Eh

Energy Value Units
HF -1456.1887498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9974 3.3738 -1.9370 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188

JOB |

Energies

Energy Value Units
SCF Done: -1456.18874979 Eh

Energy Value Units
HF -1456.1887498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9974 3.3738 -1.9370 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3773 -161.3333 -157.2038 0.2769 -14.3141 1.8188

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.26936470 Eh

Energy Value Units
HF -1456.2693647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9983 3.3563 -1.9331 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2700 -161.0468 -156.8953 0.3014 -13.7178 1.9663

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