GENERAL INFO

Title: tri-allate_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369236
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16Cl3NOS
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: -2299.74394734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8962 -0.8289 -0.0147 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9000 -127.2151 -124.0075 0.3627 4.9179 1.8028

JOB |

Energies

Energy Value Units
SCF Done: -2299.74394734 Eh
Zero-point correction 0.249927 Eh
Thermal correction to Energy 0.269575 Eh
Thermal correction to Enthalpy 0.270519 Eh
Thermal correction to Gibbs Free Energy 0.199168 Eh
Sum of electronic and zero-point Energies -2299.494020 Eh
Sum of electronic and thermal Energies -2299.474373 Eh
Sum of electronic and thermal Enthalpies -2299.473429 Eh
Sum of electronic and thermal Free Energies -2299.544779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8962 -0.8289 -0.0147 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9000 -127.2151 -124.0075 0.3627 4.9179 1.8028

JOB |

Energies

Energy Value Units
SCF Done: -2299.74394734 Eh

Energy Value Units
HF -2299.7439473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8962 -0.8289 -0.0147 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9000 -127.2151 -124.0075 0.3627 4.9179 1.8028

JOB |

Energies

Energy Value Units
SCF Done: -2299.74394734 Eh

Energy Value Units
HF -2299.7439473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8962 -0.8289 -0.0147 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9000 -127.2151 -124.0075 0.3627 4.9179 1.8028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.80054420 Eh

Energy Value Units
HF -2299.8005442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8609 -0.8376 -0.0108 3.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5765 -126.7190 -123.6686 0.2687 4.8165 1.7739

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