GENERAL INFO

Title: dmpa_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378837
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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: -2255.01047094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 2.4005 -0.1511 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2053 -132.5207 -125.6879 6.6762 4.3531 -3.1142

JOB |

Energies

Energy Value Units
SCF Done: -2255.01047094 Eh
Zero-point correction 0.233001 Eh
Thermal correction to Energy 0.252433 Eh
Thermal correction to Enthalpy 0.253378 Eh
Thermal correction to Gibbs Free Energy 0.182869 Eh
Sum of electronic and zero-point Energies -2254.777470 Eh
Sum of electronic and thermal Energies -2254.758038 Eh
Sum of electronic and thermal Enthalpies -2254.757093 Eh
Sum of electronic and thermal Free Energies -2254.827602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 2.4005 -0.1511 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2053 -132.5207 -125.6879 6.6762 4.3531 -3.1142

JOB |

Energies

Energy Value Units
SCF Done: -2255.01047094 Eh

Energy Value Units
HF -2255.0104709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 2.4005 -0.1511 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2053 -132.5207 -125.6879 6.6762 4.3531 -3.1142

JOB |

Energies

Energy Value Units
SCF Done: -2255.01047094 Eh

Energy Value Units
HF -2255.0104709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 2.4005 -0.1511 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2053 -132.5207 -125.6879 6.6762 4.3531 -3.1142

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.09872426 Eh

Energy Value Units
HF -2255.0987243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7293 2.4242 -0.0662 2.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4295 -132.1369 -125.0846 6.7967 4.1866 -3.2240

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