GENERAL INFO

Title: 000252210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O2
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: -618.143590517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2431 -1.4808 -0.1729 5.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7984 -61.6919 -70.3669 0.4573 -0.0565 0.1643

JOB |

Energies

Energy Value Units
SCF Done: -618.143586588 Eh
Zero-point correction 0.137900 Eh
Thermal correction to Energy 0.148515 Eh
Thermal correction to Enthalpy 0.149459 Eh
Thermal correction to Gibbs Free Energy 0.101351 Eh
Sum of electronic and zero-point Energies -618.005687 Eh
Sum of electronic and thermal Energies -617.995072 Eh
Sum of electronic and thermal Enthalpies -617.994128 Eh
Sum of electronic and thermal Free Energies -618.042235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2785 -1.3600 0.0035 5.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9777 -61.6050 -70.3732 0.0276 -0.0573 0.0149

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