GENERAL INFO

Title: dinoseb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370238
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O5
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: -874.016984535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3523 -1.6755 -0.4877 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6748 -121.6112 -98.0765 -1.3238 -0.9294 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -874.016984535 Eh
Zero-point correction 0.222219 Eh
Thermal correction to Energy 0.238155 Eh
Thermal correction to Enthalpy 0.239100 Eh
Thermal correction to Gibbs Free Energy 0.177144 Eh
Sum of electronic and zero-point Energies -873.794766 Eh
Sum of electronic and thermal Energies -873.778829 Eh
Sum of electronic and thermal Enthalpies -873.777885 Eh
Sum of electronic and thermal Free Energies -873.839841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3523 -1.6755 -0.4877 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6748 -121.6112 -98.0765 -1.3237 -0.9294 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -874.016984535 Eh

Energy Value Units
HF -874.0169845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3523 -1.6755 -0.4877 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6748 -121.6112 -98.0765 -1.3238 -0.9294 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -874.016984535 Eh

Energy Value Units
HF -874.0169845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3523 -1.6755 -0.4877 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6748 -121.6112 -98.0765 -1.3238 -0.9294 -0.7687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -874.078245148 Eh

Energy Value Units
HF -874.0782451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2358 -1.7009 -0.4767 4.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6410 -119.9807 -97.7892 -1.4071 -0.8616 -0.7075

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