GENERAL INFO

Title: 000245693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O2
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: -602.177543253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9722 -2.2140 0.1026 6.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0301 -65.2445 -70.7457 10.4637 0.6621 1.2825

JOB |

Energies

Energy Value Units
SCF Done: -602.177540120 Eh
Zero-point correction 0.149505 Eh
Thermal correction to Energy 0.161193 Eh
Thermal correction to Enthalpy 0.162137 Eh
Thermal correction to Gibbs Free Energy 0.110795 Eh
Sum of electronic and zero-point Energies -602.028035 Eh
Sum of electronic and thermal Energies -602.016347 Eh
Sum of electronic and thermal Enthalpies -602.015403 Eh
Sum of electronic and thermal Free Energies -602.066745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8102 4.1639 -0.3226 6.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3710 -74.1920 -70.0656 12.0900 -3.1136 -1.2366

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