GENERAL INFO

Title: benazolin_ethyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378169
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: -1564.31523282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3707 3.8607 2.0688 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873

JOB |

Energies

Energy Value Units
SCF Done: -1564.31523282 Eh
Zero-point correction 0.196778 Eh
Thermal correction to Energy 0.212464 Eh
Thermal correction to Enthalpy 0.213409 Eh
Thermal correction to Gibbs Free Energy 0.151748 Eh
Sum of electronic and zero-point Energies -1564.118455 Eh
Sum of electronic and thermal Energies -1564.102768 Eh
Sum of electronic and thermal Enthalpies -1564.101824 Eh
Sum of electronic and thermal Free Energies -1564.163485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3707 3.8606 2.0688 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873

JOB |

Energies

Energy Value Units
SCF Done: -1564.31523282 Eh

Energy Value Units
HF -1564.3152328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3707 3.8606 2.0688 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873

JOB |

Energies

Energy Value Units
SCF Done: -1564.31523282 Eh

Energy Value Units
HF -1564.3152328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3707 3.8606 2.0688 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.37825296 Eh

Energy Value Units
HF -1564.378253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 3.7705 2.0384 4.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5746 -119.1369 -108.6592 3.6279 -3.8605 0.8925

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