GENERAL INFO

Title: Acephate_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388858
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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: -1178.69658490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2063 -1.8487 1.9587 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4050 -66.0034 -83.4452 5.8648 8.7040 -5.4102

JOB |

Energies

Energy Value Units
SCF Done: -1178.69658490 Eh
Zero-point correction 0.151409 Eh
Thermal correction to Energy 0.165046 Eh
Thermal correction to Enthalpy 0.165990 Eh
Thermal correction to Gibbs Free Energy 0.109787 Eh
Sum of electronic and zero-point Energies -1178.545176 Eh
Sum of electronic and thermal Energies -1178.531539 Eh
Sum of electronic and thermal Enthalpies -1178.530595 Eh
Sum of electronic and thermal Free Energies -1178.586798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2063 -1.8487 1.9587 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4050 -66.0034 -83.4452 5.8648 8.7040 -5.4102

JOB |

Energies

Energy Value Units
SCF Done: -1178.69658490 Eh

Energy Value Units
HF -1178.6965849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2063 -1.8487 1.9587 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4050 -66.0034 -83.4452 5.8648 8.7040 -5.4102

JOB |

Energies

Energy Value Units
SCF Done: -1178.69658490 Eh

Energy Value Units
HF -1178.6965849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2063 -1.8487 1.9587 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4050 -66.0034 -83.4452 5.8648 8.7040 -5.4102

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1178.76700390 Eh

Energy Value Units
HF -1178.7670039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0558 -1.7696 1.7765 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1466 -65.7015 -82.4394 5.5394 8.6629 -5.4509

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