GENERAL INFO

Title: 000248516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150516
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: -603.360715220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9757 -3.0366 -1.2982 5.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7051 -62.1566 -71.8953 -2.9975 -6.4936 0.5621

JOB |

Energies

Energy Value Units
SCF Done: -603.360706950 Eh
Zero-point correction 0.172713 Eh
Thermal correction to Energy 0.184852 Eh
Thermal correction to Enthalpy 0.185796 Eh
Thermal correction to Gibbs Free Energy 0.133302 Eh
Sum of electronic and zero-point Energies -603.187994 Eh
Sum of electronic and thermal Energies -603.175855 Eh
Sum of electronic and thermal Enthalpies -603.174911 Eh
Sum of electronic and thermal Free Energies -603.227405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1107 2.9963 0.9157 5.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3711 -62.3871 -71.8591 3.4763 6.0193 -0.8121

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