GENERAL INFO

Title: oxycarborxin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249549
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: -1219.16363736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3944 0.4109 -2.6428 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0209 -115.9948 -119.8760 -0.8774 -0.9018 1.4568

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363736 Eh
Zero-point correction 0.239189 Eh
Thermal correction to Energy 0.255646 Eh
Thermal correction to Enthalpy 0.256590 Eh
Thermal correction to Gibbs Free Energy 0.193645 Eh
Sum of electronic and zero-point Energies -1218.924448 Eh
Sum of electronic and thermal Energies -1218.907992 Eh
Sum of electronic and thermal Enthalpies -1218.907048 Eh
Sum of electronic and thermal Free Energies -1218.969992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3944 0.4109 -2.6428 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0209 -115.9948 -119.8760 -0.8774 -0.9018 1.4568

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363736 Eh

Energy Value Units
HF -1219.1636374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3944 0.4109 -2.6428 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0209 -115.9948 -119.8760 -0.8774 -0.9018 1.4568

JOB |

Energies

Energy Value Units
SCF Done: -1219.16363736 Eh

Energy Value Units
HF -1219.1636374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3944 0.4109 -2.6428 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0209 -115.9948 -119.8760 -0.8774 -0.9018 1.4568

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.26972839 Eh

Energy Value Units
HF -1219.2697284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3031 0.3539 -2.5777 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6466 -115.2680 -118.8061 -0.5575 -0.9723 1.3277

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