GENERAL INFO

Title: Acephate_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388859
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: -1178.69812815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 0.3064 1.8629 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7210 -77.0098 -78.5414 -8.3851 -10.6314 -5.0085

JOB |

Energies

Energy Value Units
SCF Done: -1178.69812815 Eh
Zero-point correction 0.151570 Eh
Thermal correction to Energy 0.165135 Eh
Thermal correction to Enthalpy 0.166079 Eh
Thermal correction to Gibbs Free Energy 0.110352 Eh
Sum of electronic and zero-point Energies -1178.546558 Eh
Sum of electronic and thermal Energies -1178.532993 Eh
Sum of electronic and thermal Enthalpies -1178.532049 Eh
Sum of electronic and thermal Free Energies -1178.587776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 0.3064 1.8629 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7210 -77.0098 -78.5414 -8.3851 -10.6314 -5.0085

JOB |

Energies

Energy Value Units
SCF Done: -1178.69812815 Eh

Energy Value Units
HF -1178.6981281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 0.3064 1.8629 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7210 -77.0098 -78.5414 -8.3851 -10.6314 -5.0085

JOB |

Energies

Energy Value Units
SCF Done: -1178.69812815 Eh

Energy Value Units
HF -1178.6981281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 0.3064 1.8629 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7210 -77.0098 -78.5414 -8.3851 -10.6314 -5.0085

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1178.76777357 Eh

Energy Value Units
HF -1178.7677736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2807 0.3324 1.8367 2.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6367 -76.5195 -77.6576 -8.2734 -10.1693 -4.9121

Report data Creative Commons License
This HTML file Creative Commons License