GENERAL INFO

Title: 000101017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 3
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: -645.235505680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5555 0.8550 -1.1601 4.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5020 -63.7401 -79.5384 2.3530 -6.7378 3.1572

JOB |

Energies

Energy Value Units
SCF Done: -645.235511471 Eh
Zero-point correction 0.176601 Eh
Thermal correction to Energy 0.189620 Eh
Thermal correction to Enthalpy 0.190564 Eh
Thermal correction to Gibbs Free Energy 0.137597 Eh
Sum of electronic and zero-point Energies -645.058911 Eh
Sum of electronic and thermal Energies -645.045892 Eh
Sum of electronic and thermal Enthalpies -645.044947 Eh
Sum of electronic and thermal Free Energies -645.097914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5197 0.6635 1.4010 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3318 -63.7087 -80.2749 -2.4001 -6.1578 -3.7018

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