GENERAL INFO

Title: probenazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400674
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: -1065.22099587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 6.5553 -0.1035 6.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9697 -101.2739 -99.8509 5.9871 3.3720 -1.1495

JOB |

Energies

Energy Value Units
SCF Done: -1065.22099587 Eh
Zero-point correction 0.176761 Eh
Thermal correction to Energy 0.189789 Eh
Thermal correction to Enthalpy 0.190733 Eh
Thermal correction to Gibbs Free Energy 0.136151 Eh
Sum of electronic and zero-point Energies -1065.044234 Eh
Sum of electronic and thermal Energies -1065.031207 Eh
Sum of electronic and thermal Enthalpies -1065.030263 Eh
Sum of electronic and thermal Free Energies -1065.084844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 6.5553 -0.1035 6.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9697 -101.2739 -99.8509 5.9871 3.3720 -1.1495

JOB |

Energies

Energy Value Units
SCF Done: -1065.22099587 Eh

Energy Value Units
HF -1065.2209959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 6.5553 -0.1035 6.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9697 -101.2739 -99.8509 5.9871 3.3720 -1.1495

JOB |

Energies

Energy Value Units
SCF Done: -1065.22099587 Eh

Energy Value Units
HF -1065.2209959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 6.5553 -0.1035 6.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9697 -101.2739 -99.8509 5.9871 3.3720 -1.1495

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.32238867 Eh

Energy Value Units
HF -1065.3223887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 6.3191 -0.1128 6.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1919 -100.2385 -98.8981 5.6246 3.2126 -1.1366

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