GENERAL INFO

Title: 000097296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6 O 2
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: -672.165564756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7537 -4.0088 -1.2411 5.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7485 -80.8108 -78.2188 17.7622 -5.6438 2.8135

JOB |

Energies

Energy Value Units
SCF Done: -672.165559581 Eh
Zero-point correction 0.130924 Eh
Thermal correction to Energy 0.142032 Eh
Thermal correction to Enthalpy 0.142976 Eh
Thermal correction to Gibbs Free Energy 0.094110 Eh
Sum of electronic and zero-point Energies -672.034635 Eh
Sum of electronic and thermal Energies -672.023528 Eh
Sum of electronic and thermal Enthalpies -672.022584 Eh
Sum of electronic and thermal Free Energies -672.071450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6589 4.0250 -1.3863 5.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5284 -80.8745 -77.8001 18.6984 5.0248 -2.2655

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