GENERAL INFO

Title: tri-allate_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369232
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
3.4358 -1.5452 1.0113 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5493 -127.0719 -125.9098 -1.6488 6.1502 1.1522

JOB |

Energies

Energy Value Units
SCF Done: -2299.74451946 Eh
Zero-point correction 0.249927 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 -2299.474864 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
3.4358 -1.5452 1.0113 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5493 -127.0719 -125.9098 -1.6488 6.1502 1.1522

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
3.4358 -1.5452 1.0113 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5493 -127.0719 -125.9098 -1.6488 6.1502 1.1522

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
3.4358 -1.5452 1.0113 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5493 -127.0719 -125.9098 -1.6488 6.1502 1.1522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.80094508 Eh

Energy Value Units
HF -2299.8009451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3559 -1.5401 1.0285 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2085 -126.5441 -125.5019 -1.7114 6.0618 1.0731

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