GENERAL INFO

Title: probenazole_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400672
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: -1065.22050011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3930 6.3967 -0.0909 6.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6683 -99.1328 -100.8606 -11.8698 -0.2236 -0.9229

JOB |

Energies

Energy Value Units
SCF Done: -1065.22050011 Eh
Zero-point correction 0.176441 Eh
Thermal correction to Energy 0.189603 Eh
Thermal correction to Enthalpy 0.190548 Eh
Thermal correction to Gibbs Free Energy 0.135444 Eh
Sum of electronic and zero-point Energies -1065.044059 Eh
Sum of electronic and thermal Energies -1065.030897 Eh
Sum of electronic and thermal Enthalpies -1065.029953 Eh
Sum of electronic and thermal Free Energies -1065.085056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3930 6.3967 -0.0909 6.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6683 -99.1328 -100.8606 -11.8698 -0.2236 -0.9229

JOB |

Energies

Energy Value Units
SCF Done: -1065.22050011 Eh

Energy Value Units
HF -1065.2205001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3930 6.3967 -0.0909 6.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6683 -99.1328 -100.8606 -11.8698 -0.2236 -0.9229

JOB |

Energies

Energy Value Units
SCF Done: -1065.22050011 Eh

Energy Value Units
HF -1065.2205001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3930 6.3967 -0.0909 6.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6683 -99.1328 -100.8606 -11.8698 -0.2236 -0.9229

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.32217412 Eh

Energy Value Units
HF -1065.3221741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3953 6.1486 -0.0917 6.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6840 -98.2630 -99.8461 -11.2245 -0.1965 -0.8897

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