GENERAL INFO

Title: 000095479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -604.605956964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 -1.7862 3.2524 4.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3085 -73.9333 -66.3043 -18.4868 -11.4880 -1.5766

JOB |

Energies

Energy Value Units
SCF Done: -604.605950642 Eh
Zero-point correction 0.196478 Eh
Thermal correction to Energy 0.208970 Eh
Thermal correction to Enthalpy 0.209914 Eh
Thermal correction to Gibbs Free Energy 0.157319 Eh
Sum of electronic and zero-point Energies -604.409473 Eh
Sum of electronic and thermal Energies -604.396981 Eh
Sum of electronic and thermal Enthalpies -604.396037 Eh
Sum of electronic and thermal Free Energies -604.448632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1184 1.7530 -3.1956 4.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2913 -74.3026 -67.3978 18.6862 11.7177 -1.9218

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