GENERAL INFO

Title: 000017333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 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: -710.816054555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 5.9885 -0.0011 5.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7511 -70.4184 -63.0692 -0.0006 0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -710.816054556 Eh
Zero-point correction 0.097750 Eh
Thermal correction to Energy 0.107796 Eh
Thermal correction to Enthalpy 0.108740 Eh
Thermal correction to Gibbs Free Energy 0.060778 Eh
Sum of electronic and zero-point Energies -710.718304 Eh
Sum of electronic and thermal Energies -710.708259 Eh
Sum of electronic and thermal Enthalpies -710.707315 Eh
Sum of electronic and thermal Free Energies -710.755276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -5.9885 0.0011 5.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7511 -70.8401 -63.0692 -0.0001 -0.0014 -0.0004

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