GENERAL INFO

Title: 000275000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -683.226466751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4264 4.0767 0.8758 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6597 -80.4717 -86.0825 10.7509 2.8757 0.3256

JOB |

Energies

Energy Value Units
SCF Done: -683.226464288 Eh
Zero-point correction 0.179588 Eh
Thermal correction to Energy 0.193131 Eh
Thermal correction to Enthalpy 0.194075 Eh
Thermal correction to Gibbs Free Energy 0.136897 Eh
Sum of electronic and zero-point Energies -683.046876 Eh
Sum of electronic and thermal Energies -683.033333 Eh
Sum of electronic and thermal Enthalpies -683.032389 Eh
Sum of electronic and thermal Free Energies -683.089567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5812 -3.7454 -1.6073 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3544 -79.6455 -86.3406 -10.4264 -4.3779 0.8498

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