GENERAL INFO

Title: dnoc_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370223
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H6N2O5
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: -756.035118035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8014 4.0123 0.0001 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2769 -82.3299 -78.2187 0.0629 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -756.035118035 Eh
Zero-point correction 0.136568 Eh
Thermal correction to Energy 0.148584 Eh
Thermal correction to Enthalpy 0.149528 Eh
Thermal correction to Gibbs Free Energy 0.097411 Eh
Sum of electronic and zero-point Energies -755.898550 Eh
Sum of electronic and thermal Energies -755.886534 Eh
Sum of electronic and thermal Enthalpies -755.885590 Eh
Sum of electronic and thermal Free Energies -755.937707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8014 4.0123 0.0001 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2769 -82.3299 -78.2187 0.0629 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -756.035118035 Eh

Energy Value Units
HF -756.035118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8014 4.0123 0.0001 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2769 -82.3299 -78.2187 0.0629 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -756.035118035 Eh

Energy Value Units
HF -756.035118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8014 4.0123 0.0001 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2769 -82.3299 -78.2187 0.0629 -0.0015 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -756.089886540 Eh

Energy Value Units
HF -756.0898865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8231 3.8899 0.0001 4.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6018 -81.4399 -77.9429 0.1231 -0.0013 -0.0000

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