GENERAL INFO

Title: dmpa_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378839
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: -2255.01038854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0590 0.7595 1.2789 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9387 -121.4178 -133.3482 -0.7302 6.4371 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -2255.01038854 Eh
Zero-point correction 0.233059 Eh
Thermal correction to Energy 0.252330 Eh
Thermal correction to Enthalpy 0.253274 Eh
Thermal correction to Gibbs Free Energy 0.183366 Eh
Sum of electronic and zero-point Energies -2254.777329 Eh
Sum of electronic and thermal Energies -2254.758059 Eh
Sum of electronic and thermal Enthalpies -2254.757115 Eh
Sum of electronic and thermal Free Energies -2254.827022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0590 0.7595 1.2789 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9387 -121.4178 -133.3482 -0.7302 6.4371 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -2255.01038854 Eh

Energy Value Units
HF -2255.0103885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0590 0.7595 1.2789 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9387 -121.4178 -133.3482 -0.7302 6.4371 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -2255.01038854 Eh

Energy Value Units
HF -2255.0103885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0590 0.7595 1.2789 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9387 -121.4178 -133.3482 -0.7302 6.4371 -1.5137

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.09851306 Eh

Energy Value Units
HF -2255.0985131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1824 0.6995 1.3970 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0500 -121.1529 -132.6508 -0.5230 6.4937 -1.6918

Report data Creative Commons License
This HTML file Creative Commons License