GENERAL INFO

Title: 000166724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103556
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: -603.723362096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1384 -3.3103 0.6265 7.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7641 -56.7071 -63.7663 7.9549 -1.1510 0.0779

JOB |

Energies

Energy Value Units
SCF Done: -603.723370919 Eh
Zero-point correction 0.116716 Eh
Thermal correction to Energy 0.127140 Eh
Thermal correction to Enthalpy 0.128085 Eh
Thermal correction to Gibbs Free Energy 0.080761 Eh
Sum of electronic and zero-point Energies -603.606655 Eh
Sum of electronic and thermal Energies -603.596230 Eh
Sum of electronic and thermal Enthalpies -603.595286 Eh
Sum of electronic and thermal Free Energies -603.642610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3081 2.9637 0.6741 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5705 -57.3829 -63.8897 8.7429 1.3151 -0.1081

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