GENERAL INFO

Title: 000258151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O
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: -543.012217768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2262 -0.9672 -0.0493 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6142 -50.5339 -67.7969 -6.0510 0.0194 -0.4250

JOB |

Energies

Energy Value Units
SCF Done: -543.012179554 Eh
Zero-point correction 0.133427 Eh
Thermal correction to Energy 0.143484 Eh
Thermal correction to Enthalpy 0.144428 Eh
Thermal correction to Gibbs Free Energy 0.098153 Eh
Sum of electronic and zero-point Energies -542.878753 Eh
Sum of electronic and thermal Energies -542.868695 Eh
Sum of electronic and thermal Enthalpies -542.867751 Eh
Sum of electronic and thermal Free Energies -542.914026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1444 1.2085 -0.0017 3.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6645 -51.5123 -67.8000 -7.0279 -0.0041 -0.0028

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