GENERAL INFO

Title: oxycarboxin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423919
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13NO4S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1219.19345135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2924 0.9599 -5.0578 8.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3493 -117.4189 -121.6428 1.4352 -3.3072 2.3959

JOB |

Energies

Energy Value Units
SCF Done: -1219.19345135 Eh
Zero-point correction 0.238645 Eh
Thermal correction to Energy 0.255016 Eh
Thermal correction to Enthalpy 0.255960 Eh
Thermal correction to Gibbs Free Energy 0.192830 Eh
Sum of electronic and zero-point Energies -1218.954806 Eh
Sum of electronic and thermal Energies -1218.938435 Eh
Sum of electronic and thermal Enthalpies -1218.937491 Eh
Sum of electronic and thermal Free Energies -1219.000621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2924 0.9599 -5.0578 8.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3494 -117.4189 -121.6428 1.4352 -3.3072 2.3959

JOB |

Energies

Energy Value Units
SCF Done: -1219.19345135 Eh

Energy Value Units
HF -1219.1934514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2924 0.9599 -5.0578 8.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3493 -117.4189 -121.6428 1.4352 -3.3072 2.3959

JOB |

Energies

Energy Value Units
SCF Done: -1219.19345135 Eh

Energy Value Units
HF -1219.1934514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2924 0.9599 -5.0578 8.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3493 -117.4189 -121.6428 1.4352 -3.3072 2.3959

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.29516637 Eh

Energy Value Units
HF -1219.2951664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2128 0.8272 -4.9859 8.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1314 -116.5526 -120.5479 1.7509 -3.1983 2.2024

Report data Creative Commons License
This HTML file Creative Commons License