GENERAL INFO

Title: Acephate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388860
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: -1178.69950882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -2.6922 -2.5236 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7011 -66.0740 -83.0472 4.7864 1.0949 1.1621

JOB |

Energies

Energy Value Units
SCF Done: -1178.69950882 Eh
Zero-point correction 0.151452 Eh
Thermal correction to Energy 0.165062 Eh
Thermal correction to Enthalpy 0.166007 Eh
Thermal correction to Gibbs Free Energy 0.110201 Eh
Sum of electronic and zero-point Energies -1178.548057 Eh
Sum of electronic and thermal Energies -1178.534446 Eh
Sum of electronic and thermal Enthalpies -1178.533502 Eh
Sum of electronic and thermal Free Energies -1178.589308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -2.6922 -2.5236 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7011 -66.0740 -83.0472 4.7864 1.0949 1.1621

JOB |

Energies

Energy Value Units
SCF Done: -1178.69950882 Eh

Energy Value Units
HF -1178.6995088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -2.6922 -2.5236 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7011 -66.0740 -83.0472 4.7864 1.0949 1.1621

JOB |

Energies

Energy Value Units
SCF Done: -1178.69950882 Eh

Energy Value Units
HF -1178.6995088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -2.6922 -2.5236 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7011 -66.0740 -83.0472 4.7864 1.0949 1.1621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1178.76867241 Eh

Energy Value Units
HF -1178.7686724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -2.6703 -2.5618 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7538 -65.6400 -82.0734 4.7298 0.9601 1.3109

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