GENERAL INFO

Title: 000012584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 O 2
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: -485.649598239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7761 6.5343 -0.0009 6.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8200 -47.4134 -52.3152 -16.0378 -0.0011 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -485.649575050 Eh
Zero-point correction 0.089448 Eh
Thermal correction to Energy 0.097019 Eh
Thermal correction to Enthalpy 0.097963 Eh
Thermal correction to Gibbs Free Energy 0.057335 Eh
Sum of electronic and zero-point Energies -485.560127 Eh
Sum of electronic and thermal Energies -485.552556 Eh
Sum of electronic and thermal Enthalpies -485.551612 Eh
Sum of electronic and thermal Free Energies -485.592240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7972 3.4989 -0.0009 6.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8312 -68.1623 -52.3144 -5.0811 -0.0022 0.0006

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