GENERAL INFO

Title: benazolin_ethyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378167
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
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: -1564.31491679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 3.2353 -0.3429 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3638 -120.4041 -116.5076 4.8083 1.8217 0.7888

JOB |

Energies

Energy Value Units
SCF Done: -1564.31491679 Eh
Zero-point correction 0.196529 Eh
Thermal correction to Energy 0.212360 Eh
Thermal correction to Enthalpy 0.213304 Eh
Thermal correction to Gibbs Free Energy 0.151059 Eh
Sum of electronic and zero-point Energies -1564.118388 Eh
Sum of electronic and thermal Energies -1564.102557 Eh
Sum of electronic and thermal Enthalpies -1564.101612 Eh
Sum of electronic and thermal Free Energies -1564.163858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 3.2353 -0.3429 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3638 -120.4041 -116.5076 4.8083 1.8217 0.7888

JOB |

Energies

Energy Value Units
SCF Done: -1564.31491679 Eh

Energy Value Units
HF -1564.3149168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 3.2353 -0.3429 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3638 -120.4041 -116.5076 4.8083 1.8217 0.7888

JOB |

Energies

Energy Value Units
SCF Done: -1564.31491679 Eh

Energy Value Units
HF -1564.3149168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 3.2353 -0.3429 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3638 -120.4041 -116.5076 4.8083 1.8217 0.7888

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.37827944 Eh

Energy Value Units
HF -1564.3782794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7523 3.1382 -0.3913 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3496 -119.9209 -115.9462 4.4860 1.9237 0.7047

Report data Creative Commons License
This HTML file Creative Commons License