GENERAL INFO

Title: tri-allate_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369234
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: -2299.74451946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4360 -1.5452 1.0112 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5497 -127.0707 -125.9112 1.6503 -6.1501 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -2299.74451946 Eh
Zero-point correction 0.249928 Eh
Thermal correction to Energy 0.269656 Eh
Thermal correction to Enthalpy 0.270600 Eh
Thermal correction to Gibbs Free Energy 0.198254 Eh
Sum of electronic and zero-point Energies -2299.494592 Eh
Sum of electronic and thermal Energies -2299.474863 Eh
Sum of electronic and thermal Enthalpies -2299.473919 Eh
Sum of electronic and thermal Free Energies -2299.546265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4360 -1.5452 1.0112 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5497 -127.0707 -125.9112 1.6503 -6.1501 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -2299.74451946 Eh

Energy Value Units
HF -2299.7445195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4360 -1.5452 1.0112 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5497 -127.0707 -125.9112 1.6503 -6.1501 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -2299.74451946 Eh

Energy Value Units
HF -2299.7445195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4360 -1.5452 1.0112 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5497 -127.0707 -125.9112 1.6503 -6.1501 1.1521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.80094506 Eh

Energy Value Units
HF -2299.8009451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3561 -1.5402 1.0284 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2088 -126.5430 -125.5032 1.7128 -6.0617 1.0731

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