GENERAL INFO

Title: 000244524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O3
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: -638.073024725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4194 -1.3897 0.1855 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6141 -74.6697 -67.7314 12.5269 -2.2287 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -638.073042930 Eh
Zero-point correction 0.125888 Eh
Thermal correction to Energy 0.136729 Eh
Thermal correction to Enthalpy 0.137673 Eh
Thermal correction to Gibbs Free Energy 0.088733 Eh
Sum of electronic and zero-point Energies -637.947155 Eh
Sum of electronic and thermal Energies -637.936314 Eh
Sum of electronic and thermal Enthalpies -637.935370 Eh
Sum of electronic and thermal Free Energies -637.984310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 1.4364 -0.0018 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0240 -74.6344 -67.9909 12.4948 -0.0061 -0.0086

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