GENERAL INFO

Title: Phoxim_CONF83_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387990
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: -1541.33065648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 2.5028 -0.3935 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7293 -124.0631 -134.9849 7.1715 2.6878 -5.6618

JOB |

Energies

Energy Value Units
SCF Done: -1541.33065648 Eh
Zero-point correction 0.259987 Eh
Thermal correction to Energy 0.280551 Eh
Thermal correction to Enthalpy 0.281495 Eh
Thermal correction to Gibbs Free Energy 0.205906 Eh
Sum of electronic and zero-point Energies -1541.070669 Eh
Sum of electronic and thermal Energies -1541.050105 Eh
Sum of electronic and thermal Enthalpies -1541.049161 Eh
Sum of electronic and thermal Free Energies -1541.124750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 2.5028 -0.3935 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7293 -124.0631 -134.9849 7.1715 2.6878 -5.6618

JOB |

Energies

Energy Value Units
SCF Done: -1541.33065648 Eh

Energy Value Units
HF -1541.3306565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 2.5028 -0.3935 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7293 -124.0631 -134.9849 7.1715 2.6878 -5.6618

JOB |

Energies

Energy Value Units
SCF Done: -1541.33065648 Eh

Energy Value Units
HF -1541.3306565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 2.5028 -0.3935 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7293 -124.0631 -134.9849 7.1715 2.6878 -5.6618

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.42539813 Eh

Energy Value Units
HF -1541.4253981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.4634 -0.5659 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7325 -124.2315 -133.8580 7.1945 3.2556 -5.6585

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