GENERAL INFO

Title: 000246915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5O
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: -541.826253191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 -4.3660 0.0066 4.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1604 -69.9123 -62.3104 -3.9605 0.0080 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -541.826265727 Eh
Zero-point correction 0.110825 Eh
Thermal correction to Energy 0.119530 Eh
Thermal correction to Enthalpy 0.120474 Eh
Thermal correction to Gibbs Free Energy 0.076569 Eh
Sum of electronic and zero-point Energies -541.715440 Eh
Sum of electronic and thermal Energies -541.706736 Eh
Sum of electronic and thermal Enthalpies -541.705792 Eh
Sum of electronic and thermal Free Energies -541.749697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 -4.4977 0.0052 4.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4548 -70.5954 -62.3110 -3.0285 0.0056 0.0057

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