GENERAL INFO

Title: probenazole_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400671
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9NO3S
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: -1065.22011479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 5.9420 0.0014 6.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8016 -94.5055 -103.2548 -15.5516 0.0047 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1065.22011479 Eh
Zero-point correction 0.176394 Eh
Thermal correction to Energy 0.189520 Eh
Thermal correction to Enthalpy 0.190464 Eh
Thermal correction to Gibbs Free Energy 0.135507 Eh
Sum of electronic and zero-point Energies -1065.043721 Eh
Sum of electronic and thermal Energies -1065.030595 Eh
Sum of electronic and thermal Enthalpies -1065.029651 Eh
Sum of electronic and thermal Free Energies -1065.084608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 5.9420 0.0014 6.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8016 -94.5055 -103.2548 -15.5516 0.0047 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1065.22011479 Eh

Energy Value Units
HF -1065.2201148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 5.9420 0.0014 6.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8016 -94.5055 -103.2548 -15.5516 0.0047 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1065.22011479 Eh

Energy Value Units
HF -1065.2201148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 5.9420 0.0014 6.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8016 -94.5055 -103.2548 -15.5516 0.0047 -0.0050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.32186757 Eh

Energy Value Units
HF -1065.3218676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7866 5.6919 0.0014 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6848 -93.8276 -102.1598 -14.8147 0.0045 -0.0048

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