GENERAL INFO

Title: benazolin_ethyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378170
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: -1564.31529868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0288 3.3529 -0.3639 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511

JOB |

Energies

Energy Value Units
SCF Done: -1564.31529868 Eh
Zero-point correction 0.196750 Eh
Thermal correction to Energy 0.212442 Eh
Thermal correction to Enthalpy 0.213386 Eh
Thermal correction to Gibbs Free Energy 0.151782 Eh
Sum of electronic and zero-point Energies -1564.118549 Eh
Sum of electronic and thermal Energies -1564.102857 Eh
Sum of electronic and thermal Enthalpies -1564.101913 Eh
Sum of electronic and thermal Free Energies -1564.163517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0288 3.3529 -0.3639 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511

JOB |

Energies

Energy Value Units
SCF Done: -1564.31529868 Eh

Energy Value Units
HF -1564.3152987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0288 3.3529 -0.3639 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511

JOB |

Energies

Energy Value Units
SCF Done: -1564.31529868 Eh

Energy Value Units
HF -1564.3152987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0288 3.3529 -0.3639 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7094 -119.5145 -116.0697 7.3651 2.1226 1.5511

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1564.37867954 Eh

Energy Value Units
HF -1564.3786795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9667 3.2498 -0.4077 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6728 -119.0971 -115.4769 7.0262 2.2299 1.4741

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