GENERAL INFO

Title: 000252084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154550
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: -602.203475358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9300 -2.1148 -3.6966 4.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3596 -73.1946 -78.8749 7.4146 2.3032 -4.6160

JOB |

Energies

Energy Value Units
SCF Done: -602.203473583 Eh
Zero-point correction 0.150059 Eh
Thermal correction to Energy 0.160460 Eh
Thermal correction to Enthalpy 0.161404 Eh
Thermal correction to Gibbs Free Energy 0.114012 Eh
Sum of electronic and zero-point Energies -602.053414 Eh
Sum of electronic and thermal Energies -602.043014 Eh
Sum of electronic and thermal Enthalpies -602.042070 Eh
Sum of electronic and thermal Free Energies -602.089461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2438 -4.5073 0.0185 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5430 -80.4279 -71.6204 -0.0361 -0.0296 0.0274

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