GENERAL INFO

Title: 000125689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 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: -714.410528772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7789 -0.6125 -0.7052 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5617 -89.6881 -73.3243 9.6181 -1.8233 7.3630

JOB |

Energies

Energy Value Units
SCF Done: -714.410518454 Eh
Zero-point correction 0.153068 Eh
Thermal correction to Energy 0.165557 Eh
Thermal correction to Enthalpy 0.166501 Eh
Thermal correction to Gibbs Free Energy 0.113541 Eh
Sum of electronic and zero-point Energies -714.257451 Eh
Sum of electronic and thermal Energies -714.244962 Eh
Sum of electronic and thermal Enthalpies -714.244017 Eh
Sum of electronic and thermal Free Energies -714.296977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8314 -0.4866 -0.1574 5.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6197 -90.1103 -72.6499 -10.3819 -2.4337 -5.8860

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