GENERAL INFO

Title: etridiazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398510
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H5Cl3N2OS
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: -2157.24678621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0750 -1.1114 0.2473 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2779 -97.2318 -97.1783 -4.5008 0.7834 -0.0762

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Energies

Energy Value Units
SCF Done: -2157.24678621 Eh
Zero-point correction 0.103506 Eh
Thermal correction to Energy 0.116020 Eh
Thermal correction to Enthalpy 0.116964 Eh
Thermal correction to Gibbs Free Energy 0.062370 Eh
Sum of electronic and zero-point Energies -2157.143280 Eh
Sum of electronic and thermal Energies -2157.130766 Eh
Sum of electronic and thermal Enthalpies -2157.129822 Eh
Sum of electronic and thermal Free Energies -2157.184416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0750 -1.1114 0.2474 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2779 -97.2318 -97.1783 -4.5008 0.7834 -0.0762

JOB |

Energies

Energy Value Units
SCF Done: -2157.24678621 Eh

Energy Value Units
HF -2157.2467862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0750 -1.1114 0.2473 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2779 -97.2318 -97.1783 -4.5007 0.7834 -0.0762

JOB |

Energies

Energy Value Units
SCF Done: -2157.24678621 Eh

Energy Value Units
HF -2157.2467862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0750 -1.1114 0.2473 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2779 -97.2318 -97.1783 -4.5007 0.7834 -0.0762

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2157.30064285 Eh

Energy Value Units
HF -2157.3006429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 -1.0917 0.2376 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6666 -96.5420 -96.7589 -4.2926 0.7718 -0.1048

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