GENERAL INFO

Title: dinoseb_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370234
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: -874.016400072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6995 -0.8224 0.4733 4.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1487 -120.2914 -98.0587 4.4333 -1.3802 1.1253

JOB |

Energies

Energy Value Units
SCF Done: -874.016400072 Eh
Zero-point correction 0.222298 Eh
Thermal correction to Energy 0.238148 Eh
Thermal correction to Enthalpy 0.239092 Eh
Thermal correction to Gibbs Free Energy 0.177953 Eh
Sum of electronic and zero-point Energies -873.794102 Eh
Sum of electronic and thermal Energies -873.778252 Eh
Sum of electronic and thermal Enthalpies -873.777308 Eh
Sum of electronic and thermal Free Energies -873.838448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6995 -0.8224 0.4733 4.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1487 -120.2914 -98.0587 4.4333 -1.3802 1.1253

JOB |

Energies

Energy Value Units
SCF Done: -874.016400072 Eh

Energy Value Units
HF -874.0164001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6995 -0.8224 0.4733 4.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1487 -120.2914 -98.0587 4.4333 -1.3802 1.1253

JOB |

Energies

Energy Value Units
SCF Done: -874.016400072 Eh

Energy Value Units
HF -874.0164001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6995 -0.8224 0.4733 4.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1487 -120.2914 -98.0587 4.4333 -1.3802 1.1253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -874.077760083 Eh

Energy Value Units
HF -874.0777601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5918 -0.8751 0.4653 4.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0991 -118.6457 -97.7378 4.3902 -1.2894 1.0612

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