GENERAL INFO

Title: Methidathion_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388235
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: -2181.93865561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7672 1.4115 1.4602 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7393 -126.3194 -120.3364 -12.9308 6.2832 4.7211

JOB |

Energies

Energy Value Units
SCF Done: -2181.93865561 Eh
Zero-point correction 0.190056 Eh
Thermal correction to Energy 0.209088 Eh
Thermal correction to Enthalpy 0.210032 Eh
Thermal correction to Gibbs Free Energy 0.140863 Eh
Sum of electronic and zero-point Energies -2181.748600 Eh
Sum of electronic and thermal Energies -2181.729568 Eh
Sum of electronic and thermal Enthalpies -2181.728624 Eh
Sum of electronic and thermal Free Energies -2181.797793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7672 1.4115 1.4602 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7392 -126.3194 -120.3364 -12.9308 6.2832 4.7211

JOB |

Energies

Energy Value Units
SCF Done: -2181.93865561 Eh

Energy Value Units
HF -2181.9386556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7672 1.4115 1.4602 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7393 -126.3194 -120.3364 -12.9308 6.2832 4.7211

JOB |

Energies

Energy Value Units
SCF Done: -2181.93865561 Eh

Energy Value Units
HF -2181.9386556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7672 1.4115 1.4602 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7393 -126.3194 -120.3364 -12.9308 6.2832 4.7211

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.03337131 Eh

Energy Value Units
HF -2182.0333713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5730 1.5478 1.5676 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9059 -125.3447 -119.5366 -12.7603 6.3165 4.6532

Report data Creative Commons License
This HTML file Creative Commons License