GENERAL INFO

Title: Fenthion_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388397
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.84631407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -0.4141 -2.0791 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9046 -107.4267 -123.8494 6.1793 2.0470 4.2681

JOB |

Energies

Energy Value Units
SCF Done: -1753.84631407 Eh
Zero-point correction 0.239165 Eh
Thermal correction to Energy 0.258594 Eh
Thermal correction to Enthalpy 0.259538 Eh
Thermal correction to Gibbs Free Energy 0.187782 Eh
Sum of electronic and zero-point Energies -1753.607149 Eh
Sum of electronic and thermal Energies -1753.587720 Eh
Sum of electronic and thermal Enthalpies -1753.586776 Eh
Sum of electronic and thermal Free Energies -1753.658532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -0.4141 -2.0791 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9046 -107.4267 -123.8494 6.1793 2.0470 4.2681

JOB |

Energies

Energy Value Units
SCF Done: -1753.84631407 Eh

Energy Value Units
HF -1753.8463141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -0.4141 -2.0791 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9046 -107.4267 -123.8494 6.1793 2.0470 4.2681

JOB |

Energies

Energy Value Units
SCF Done: -1753.84631407 Eh

Energy Value Units
HF -1753.8463141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -0.4141 -2.0791 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9046 -107.4267 -123.8494 6.1793 2.0470 4.2681

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.93733814 Eh

Energy Value Units
HF -1753.9373381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 -0.3248 -2.1914 2.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0960 -107.4372 -122.7978 6.3234 1.4381 4.0707

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