GENERAL INFO

Title: 000035500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -521.907330000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0597 0.4674 0.2528 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8012 -62.2902 -61.5916 -0.0961 0.4823 -0.0432

JOB |

Energies

Energy Value Units
SCF Done: -521.907304116 Eh
Zero-point correction 0.118565 Eh
Thermal correction to Energy 0.129222 Eh
Thermal correction to Enthalpy 0.130166 Eh
Thermal correction to Gibbs Free Energy 0.080472 Eh
Sum of electronic and zero-point Energies -521.788740 Eh
Sum of electronic and thermal Energies -521.778083 Eh
Sum of electronic and thermal Enthalpies -521.777138 Eh
Sum of electronic and thermal Free Energies -521.826832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8160 1.1075 0.0064 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6347 -62.7995 -61.5443 1.4436 -0.0191 -0.0182

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