GENERAL INFO

Title: Quinalphos_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387871
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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: -1541.41191598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 2.4941 -1.2090 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9696 -121.3812 -135.3178 5.5001 4.9417 0.7470

JOB |

Energies

Energy Value Units
SCF Done: -1541.41191598 Eh
Zero-point correction 0.263319 Eh
Thermal correction to Energy 0.282102 Eh
Thermal correction to Enthalpy 0.283046 Eh
Thermal correction to Gibbs Free Energy 0.214150 Eh
Sum of electronic and zero-point Energies -1541.148597 Eh
Sum of electronic and thermal Energies -1541.129814 Eh
Sum of electronic and thermal Enthalpies -1541.128870 Eh
Sum of electronic and thermal Free Energies -1541.197766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 2.4941 -1.2090 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9696 -121.3812 -135.3177 5.5001 4.9417 0.7470

JOB |

Energies

Energy Value Units
SCF Done: -1541.41191598 Eh

Energy Value Units
HF -1541.411916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 2.4941 -1.2090 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9696 -121.3812 -135.3177 5.5001 4.9417 0.7470

JOB |

Energies

Energy Value Units
SCF Done: -1541.41191598 Eh

Energy Value Units
HF -1541.411916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 2.4941 -1.2090 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9696 -121.3812 -135.3177 5.5001 4.9417 0.7470

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.50827988 Eh

Energy Value Units
HF -1541.5082799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 2.3064 -1.3833 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5307 -120.7369 -134.4064 5.4996 5.2844 0.8296

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