GENERAL INFO

Title: 000087979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -603.774125602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6658 -0.0004 0.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2504 -84.3015 -60.4357 0.0009 0.0000 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -603.774125602 Eh
Zero-point correction 0.115159 Eh
Thermal correction to Energy 0.127419 Eh
Thermal correction to Enthalpy 0.128363 Eh
Thermal correction to Gibbs Free Energy 0.074682 Eh
Sum of electronic and zero-point Energies -603.658967 Eh
Sum of electronic and thermal Energies -603.646707 Eh
Sum of electronic and thermal Enthalpies -603.645763 Eh
Sum of electronic and thermal Free Energies -603.699444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6658 0.0004 0.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2504 -84.4695 -60.4357 0.0000 0.0000 0.0016

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