GENERAL INFO

Title: Chlormephos_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388669
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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: -1946.43658306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 0.8182 -0.9556 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3227 -90.7675 -103.0698 3.4609 -2.1819 -2.8526

JOB |

Energies

Energy Value Units
SCF Done: -1946.43658306 Eh
Zero-point correction 0.175893 Eh
Thermal correction to Energy 0.191156 Eh
Thermal correction to Enthalpy 0.192100 Eh
Thermal correction to Gibbs Free Energy 0.130139 Eh
Sum of electronic and zero-point Energies -1946.260690 Eh
Sum of electronic and thermal Energies -1946.245428 Eh
Sum of electronic and thermal Enthalpies -1946.244483 Eh
Sum of electronic and thermal Free Energies -1946.306444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 0.8182 -0.9556 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3228 -90.7675 -103.0698 3.4609 -2.1819 -2.8526

JOB |

Energies

Energy Value Units
SCF Done: -1946.43658306 Eh

Energy Value Units
HF -1946.4365831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 0.8182 -0.9556 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3228 -90.7675 -103.0698 3.4609 -2.1819 -2.8526

JOB |

Energies

Energy Value Units
SCF Done: -1946.43658306 Eh

Energy Value Units
HF -1946.4365831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 0.8182 -0.9556 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3228 -90.7675 -103.0698 3.4609 -2.1819 -2.8526

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1946.50608944 Eh

Energy Value Units
HF -1946.5060894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 0.7288 -1.0848 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9230 -90.1632 -102.0787 3.0960 -2.2113 -2.6755

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