GENERAL INFO

Title: 000132931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 4
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: -757.164452512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8137 3.0368 -0.4227 4.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3501 -80.3327 -85.1954 -21.5586 0.1861 -0.3659

JOB |

Energies

Energy Value Units
SCF Done: -757.164438957 Eh
Zero-point correction 0.164309 Eh
Thermal correction to Energy 0.177137 Eh
Thermal correction to Enthalpy 0.178081 Eh
Thermal correction to Gibbs Free Energy 0.123745 Eh
Sum of electronic and zero-point Energies -757.000130 Eh
Sum of electronic and thermal Energies -756.987302 Eh
Sum of electronic and thermal Enthalpies -756.986358 Eh
Sum of electronic and thermal Free Energies -757.040694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8752 2.9813 0.4038 4.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6740 -81.5469 -85.1976 22.0793 -0.0789 0.3724

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