GENERAL INFO

Title: 000070692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 1
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: -526.877645806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8916 -0.1988 0.0897 0.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5209 -75.9392 -62.4198 -5.5838 -1.3272 6.4376

JOB |

Energies

Energy Value Units
SCF Done: -526.877643600 Eh
Zero-point correction 0.140540 Eh
Thermal correction to Energy 0.152451 Eh
Thermal correction to Enthalpy 0.153395 Eh
Thermal correction to Gibbs Free Energy 0.100439 Eh
Sum of electronic and zero-point Energies -526.737104 Eh
Sum of electronic and thermal Energies -526.725193 Eh
Sum of electronic and thermal Enthalpies -526.724249 Eh
Sum of electronic and thermal Free Energies -526.777205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 -0.1803 0.0272 0.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8679 -78.1125 -59.8171 -3.6743 -2.6844 0.9155

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