GENERAL INFO

Title: 000076900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 1
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: -541.843383330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5205 11.8464 -0.0008 13.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3571 -56.9833 -65.3339 -5.0006 0.0021 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -541.843382729 Eh
Zero-point correction 0.111984 Eh
Thermal correction to Energy 0.120937 Eh
Thermal correction to Enthalpy 0.121881 Eh
Thermal correction to Gibbs Free Energy 0.078189 Eh
Sum of electronic and zero-point Energies -541.731398 Eh
Sum of electronic and thermal Energies -541.722446 Eh
Sum of electronic and thermal Enthalpies -541.721502 Eh
Sum of electronic and thermal Free Energies -541.765193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2857 11.9530 -0.0008 13.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9858 -59.5647 -65.3339 -5.4148 0.0023 0.0027

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