GENERAL INFO

Title: Cadusafos_CONF837_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388749
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H23O2PS2
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: -1683.46247329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 0.6152 0.2470 0.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7965 -110.3960 -125.2658 1.3694 1.2431 -1.2739

JOB |

Energies

Energy Value Units
SCF Done: -1683.46247329 Eh
Zero-point correction 0.325031 Eh
Thermal correction to Energy 0.346264 Eh
Thermal correction to Enthalpy 0.347208 Eh
Thermal correction to Gibbs Free Energy 0.272225 Eh
Sum of electronic and zero-point Energies -1683.137442 Eh
Sum of electronic and thermal Energies -1683.116209 Eh
Sum of electronic and thermal Enthalpies -1683.115265 Eh
Sum of electronic and thermal Free Energies -1683.190248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 0.6152 0.2470 0.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7965 -110.3960 -125.2658 1.3694 1.2431 -1.2739

JOB |

Energies

Energy Value Units
SCF Done: -1683.46247329 Eh

Energy Value Units
HF -1683.4624733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 0.6152 0.2470 0.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7965 -110.3960 -125.2658 1.3694 1.2431 -1.2739

JOB |

Energies

Energy Value Units
SCF Done: -1683.46247329 Eh

Energy Value Units
HF -1683.4624733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 0.6152 0.2470 0.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7965 -110.3960 -125.2658 1.3694 1.2431 -1.2739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.53961661 Eh

Energy Value Units
HF -1683.5396166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1486 0.5865 0.1336 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5707 -110.1821 -124.2094 1.4004 1.1570 -1.3500

Report data Creative Commons License
This HTML file Creative Commons License