GENERAL INFO

Title: oxycarborxin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249547
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

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 0.4108 -2.6399 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0207 -115.9962 -119.8735 0.8763 0.8946 1.4549

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363738 Eh
Zero-point correction 0.239189 Eh
Thermal correction to Energy 0.255644 Eh
Thermal correction to Enthalpy 0.256588 Eh
Thermal correction to Gibbs Free Energy 0.193649 Eh
Sum of electronic and zero-point Energies -1218.924449 Eh
Sum of electronic and thermal Energies -1218.907993 Eh
Sum of electronic and thermal Enthalpies -1218.907049 Eh
Sum of electronic and thermal Free Energies -1218.969988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 0.4108 -2.6399 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0207 -115.9962 -119.8735 0.8763 0.8946 1.4549

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363738 Eh

Energy Value Units
HF -1219.1636374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 0.4108 -2.6399 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0207 -115.9962 -119.8735 0.8763 0.8946 1.4549

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363738 Eh

Energy Value Units
HF -1219.1636374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3947 0.4108 -2.6399 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0207 -115.9962 -119.8735 0.8763 0.8946 1.4549

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.26972993 Eh

Energy Value Units
HF -1219.2697299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3034 0.3538 -2.5750 5.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6463 -115.2695 -118.8036 0.5564 0.9655 1.3259

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