GENERAL INFO

Title: 000283420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O2
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: -603.279446799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7835 -0.5037 -4.1573 7.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2225 -76.1707 -73.4672 -3.4069 -12.0421 -3.8881

JOB |

Energies

Energy Value Units
SCF Done: -603.279428589 Eh
Zero-point correction 0.168597 Eh
Thermal correction to Energy 0.180913 Eh
Thermal correction to Enthalpy 0.181857 Eh
Thermal correction to Gibbs Free Energy 0.127951 Eh
Sum of electronic and zero-point Energies -603.110832 Eh
Sum of electronic and thermal Energies -603.098515 Eh
Sum of electronic and thermal Enthalpies -603.097571 Eh
Sum of electronic and thermal Free Energies -603.151478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2545 3.1647 0.9542 7.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3877 -69.3942 -74.4950 -8.9336 -5.2323 2.5502

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