GENERAL INFO

Title: 000101504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 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: -641.459181689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7403 -0.9547 0.1056 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8468 -65.2485 -76.5688 -1.4817 0.3335 -3.7771

JOB |

Energies

Energy Value Units
SCF Done: -641.459193390 Eh
Zero-point correction 0.178904 Eh
Thermal correction to Energy 0.191635 Eh
Thermal correction to Enthalpy 0.192579 Eh
Thermal correction to Gibbs Free Energy 0.139179 Eh
Sum of electronic and zero-point Energies -641.280289 Eh
Sum of electronic and thermal Energies -641.267559 Eh
Sum of electronic and thermal Enthalpies -641.266615 Eh
Sum of electronic and thermal Free Energies -641.320014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6213 1.2499 -0.0022 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8139 -64.2577 -77.7165 -0.1815 0.0346 0.0062

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