GENERAL INFO

Title: 000146174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 6
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: -523.139350250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3368 2.6330 -2.3682 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5062 -61.7388 -62.2661 -0.7424 0.0524 -4.0832

JOB |

Energies

Energy Value Units
SCF Done: -523.139353565 Eh
Zero-point correction 0.145811 Eh
Thermal correction to Energy 0.156081 Eh
Thermal correction to Enthalpy 0.157025 Eh
Thermal correction to Gibbs Free Energy 0.109814 Eh
Sum of electronic and zero-point Energies -522.993542 Eh
Sum of electronic and thermal Energies -522.983273 Eh
Sum of electronic and thermal Enthalpies -522.982329 Eh
Sum of electronic and thermal Free Energies -523.029539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5234 3.4107 0.0349 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7067 -58.0204 -66.1022 -1.2390 0.0977 0.0319

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