GENERAL INFO

Title: Methidathion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388239
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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: -2181.93865562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 1.4125 1.4602 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7389 -126.3185 -120.3378 -12.9315 6.2854 4.7238

JOB |

Energies

Energy Value Units
SCF Done: -2181.93865562 Eh
Zero-point correction 0.190055 Eh
Thermal correction to Energy 0.209088 Eh
Thermal correction to Enthalpy 0.210032 Eh
Thermal correction to Gibbs Free Energy 0.140857 Eh
Sum of electronic and zero-point Energies -2181.748601 Eh
Sum of electronic and thermal Energies -2181.729568 Eh
Sum of electronic and thermal Enthalpies -2181.728623 Eh
Sum of electronic and thermal Free Energies -2181.797799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 1.4125 1.4602 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7389 -126.3185 -120.3378 -12.9315 6.2854 4.7238

JOB |

Energies

Energy Value Units
SCF Done: -2181.93865562 Eh

Energy Value Units
HF -2181.9386556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 1.4125 1.4602 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7389 -126.3185 -120.3378 -12.9315 6.2854 4.7238

JOB |

Energies

Energy Value Units
SCF Done: -2181.93865562 Eh

Energy Value Units
HF -2181.9386556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 1.4125 1.4602 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7389 -126.3185 -120.3378 -12.9315 6.2854 4.7238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.03337303 Eh

Energy Value Units
HF -2182.033373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5731 1.5487 1.5675 2.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9050 -125.3438 -119.5380 -12.7610 6.3186 4.6559

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