GENERAL INFO

Title: 000254027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5O4
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: -769.543544987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -0.5064 0.0377 0.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5069 -79.3176 -93.3043 -0.0212 -0.9770 0.1197

JOB |

Energies

Energy Value Units
SCF Done: -769.543488694 Eh
Zero-point correction 0.161863 Eh
Thermal correction to Energy 0.177505 Eh
Thermal correction to Enthalpy 0.178449 Eh
Thermal correction to Gibbs Free Energy 0.118210 Eh
Sum of electronic and zero-point Energies -769.381626 Eh
Sum of electronic and thermal Energies -769.365984 Eh
Sum of electronic and thermal Enthalpies -769.365040 Eh
Sum of electronic and thermal Free Energies -769.425278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 0.5064 0.0425 0.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7696 -79.2619 -93.0415 -0.0320 -2.2978 -0.1765

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