GENERAL INFO

Title: dinoseb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370237
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: -874.016366155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5860 -0.3718 -0.3980 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112

JOB |

Energies

Energy Value Units
SCF Done: -874.016366155 Eh
Zero-point correction 0.222242 Eh
Thermal correction to Energy 0.238116 Eh
Thermal correction to Enthalpy 0.239061 Eh
Thermal correction to Gibbs Free Energy 0.177900 Eh
Sum of electronic and zero-point Energies -873.794124 Eh
Sum of electronic and thermal Energies -873.778250 Eh
Sum of electronic and thermal Enthalpies -873.777306 Eh
Sum of electronic and thermal Free Energies -873.838466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5860 -0.3718 -0.3980 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112

JOB |

Energies

Energy Value Units
SCF Done: -874.016366155 Eh

Energy Value Units
HF -874.0163662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5860 -0.3718 -0.3980 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112

JOB |

Energies

Energy Value Units
SCF Done: -874.016366155 Eh

Energy Value Units
HF -874.0163662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5860 -0.3718 -0.3980 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -874.077424683 Eh

Energy Value Units
HF -874.0774247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4921 -0.2977 -0.3836 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9099 -115.2307 -98.0758 6.9865 -0.6962 -0.3620

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