GENERAL INFO

Title: 000192909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -603.308904947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7771 -1.9129 1.2712 7.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5618 -67.5086 -71.0203 -6.3191 -1.3171 -1.6365

JOB |

Energies

Energy Value Units
SCF Done: -603.308896662 Eh
Zero-point correction 0.172708 Eh
Thermal correction to Energy 0.184291 Eh
Thermal correction to Enthalpy 0.185236 Eh
Thermal correction to Gibbs Free Energy 0.134420 Eh
Sum of electronic and zero-point Energies -603.136188 Eh
Sum of electronic and thermal Energies -603.124605 Eh
Sum of electronic and thermal Enthalpies -603.123661 Eh
Sum of electronic and thermal Free Energies -603.174477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7982 1.4163 1.7277 7.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3483 -65.3369 -70.7874 -3.6160 2.1760 -0.7592

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