GENERAL INFO

Title: probenazole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400673
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: -1065.22044632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -6.3191 0.4242 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7648 -100.1294 -99.7527 -3.1422 2.9152 1.1131

JOB |

Energies

Energy Value Units
SCF Done: -1065.22044632 Eh
Zero-point correction 0.176682 Eh
Thermal correction to Energy 0.189736 Eh
Thermal correction to Enthalpy 0.190680 Eh
Thermal correction to Gibbs Free Energy 0.135947 Eh
Sum of electronic and zero-point Energies -1065.043764 Eh
Sum of electronic and thermal Energies -1065.030710 Eh
Sum of electronic and thermal Enthalpies -1065.029766 Eh
Sum of electronic and thermal Free Energies -1065.084500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -6.3191 0.4242 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7648 -100.1294 -99.7527 -3.1422 2.9152 1.1131

JOB |

Energies

Energy Value Units
SCF Done: -1065.22044632 Eh

Energy Value Units
HF -1065.2204463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -6.3191 0.4242 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7648 -100.1294 -99.7527 -3.1422 2.9152 1.1131

JOB |

Energies

Energy Value Units
SCF Done: -1065.22044632 Eh

Energy Value Units
HF -1065.2204463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -6.3191 0.4242 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7648 -100.1294 -99.7527 -3.1422 2.9152 1.1131

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.32183971 Eh

Energy Value Units
HF -1065.3218397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 -6.1109 0.3933 6.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0678 -99.0464 -98.8064 -2.8993 2.7832 1.1384

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