GENERAL INFO

Title: 000220484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O
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: -527.003381763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4080 1.8593 0.1223 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8614 -57.1790 -65.9779 3.5512 -0.0001 0.4102

JOB |

Energies

Energy Value Units
SCF Done: -527.003350701 Eh
Zero-point correction 0.146383 Eh
Thermal correction to Energy 0.155743 Eh
Thermal correction to Enthalpy 0.156687 Eh
Thermal correction to Gibbs Free Energy 0.111924 Eh
Sum of electronic and zero-point Energies -526.856967 Eh
Sum of electronic and thermal Energies -526.847608 Eh
Sum of electronic and thermal Enthalpies -526.846663 Eh
Sum of electronic and thermal Free Energies -526.891427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5403 -1.8292 0.0039 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4743 -56.9240 -66.0118 3.3372 0.0128 0.0042

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