GENERAL INFO

Title: 000191185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 4
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: -412.513206065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8321 -0.0020 0.0035 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8355 -43.1048 -51.9319 -0.0112 0.0028 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -412.513206065 Eh
Zero-point correction 0.108350 Eh
Thermal correction to Energy 0.117277 Eh
Thermal correction to Enthalpy 0.118221 Eh
Thermal correction to Gibbs Free Energy 0.074311 Eh
Sum of electronic and zero-point Energies -412.404856 Eh
Sum of electronic and thermal Energies -412.395929 Eh
Sum of electronic and thermal Enthalpies -412.394985 Eh
Sum of electronic and thermal Free Energies -412.438895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 3.8321 0.0042 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1048 -67.3271 -51.9319 -0.0057 0.0004 -0.0041

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