GENERAL INFO

Title: 000013219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 N 2 O 5
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: -638.291564630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.7108 0.0000 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6878 -60.9570 -58.9389 0.0004 0.0026 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -638.291564629 Eh
Zero-point correction 0.070182 Eh
Thermal correction to Energy 0.079228 Eh
Thermal correction to Enthalpy 0.080172 Eh
Thermal correction to Gibbs Free Energy 0.034529 Eh
Sum of electronic and zero-point Energies -638.221382 Eh
Sum of electronic and thermal Energies -638.212336 Eh
Sum of electronic and thermal Enthalpies -638.211392 Eh
Sum of electronic and thermal Free Energies -638.257036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7108 0.0000 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6878 -60.8218 -58.9389 0.0000 0.0026 0.0002

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