GENERAL INFO

Title: 000095201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6 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: -597.161443717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7617 -5.6390 -0.0012 6.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7254 -71.7728 -72.5557 -23.1535 0.0003 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -597.161455554 Eh
Zero-point correction 0.129491 Eh
Thermal correction to Energy 0.140026 Eh
Thermal correction to Enthalpy 0.140970 Eh
Thermal correction to Gibbs Free Energy 0.094001 Eh
Sum of electronic and zero-point Energies -597.031964 Eh
Sum of electronic and thermal Energies -597.021429 Eh
Sum of electronic and thermal Enthalpies -597.020485 Eh
Sum of electronic and thermal Free Energies -597.067454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4257 -5.8491 0.0012 6.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2157 -74.5793 -72.5557 21.2589 0.0006 -0.0037

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