GENERAL INFO

Title: 000299876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5O2
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: -580.073996604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7523 -1.4762 0.4052 1.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5264 -60.5417 -64.1248 18.7254 7.7146 2.2495

JOB |

Energies

Energy Value Units
SCF Done: -580.074017037 Eh
Zero-point correction 0.131133 Eh
Thermal correction to Energy 0.141586 Eh
Thermal correction to Enthalpy 0.142530 Eh
Thermal correction to Gibbs Free Energy 0.093386 Eh
Sum of electronic and zero-point Energies -579.942884 Eh
Sum of electronic and thermal Energies -579.932431 Eh
Sum of electronic and thermal Enthalpies -579.931487 Eh
Sum of electronic and thermal Free Energies -579.980631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 1.0795 0.8979 1.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4209 -66.9739 -65.1524 19.9548 -0.3896 -1.0648

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