GENERAL INFO

Title: oxycarborxin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249542
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: -1219.19305024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1338 1.3764 -5.2428 8.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0340 -118.0662 -121.0153 0.9000 0.0974 1.1394

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Energies

Energy Value Units
SCF Done: -1219.19305024 Eh
Zero-point correction 0.238618 Eh
Thermal correction to Energy 0.255106 Eh
Thermal correction to Enthalpy 0.256051 Eh
Thermal correction to Gibbs Free Energy 0.192990 Eh
Sum of electronic and zero-point Energies -1218.954432 Eh
Sum of electronic and thermal Energies -1218.937944 Eh
Sum of electronic and thermal Enthalpies -1218.937000 Eh
Sum of electronic and thermal Free Energies -1219.000061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1338 1.3764 -5.2428 8.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0340 -118.0662 -121.0153 0.9000 0.0974 1.1394

JOB |

Energies

Energy Value Units
SCF Done: -1219.19305024 Eh

Energy Value Units
HF -1219.1930502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1338 1.3764 -5.2428 8.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0340 -118.0662 -121.0153 0.9000 0.0974 1.1394

JOB |

Energies

Energy Value Units
SCF Done: -1219.19305024 Eh

Energy Value Units
HF -1219.1930502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1338 1.3764 -5.2428 8.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0340 -118.0662 -121.0153 0.9000 0.0974 1.1394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.29489107 Eh

Energy Value Units
HF -1219.2948911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0250 1.2645 -5.1927 8.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8372 -117.2447 -119.9563 1.2477 -0.0112 0.9920

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