GENERAL INFO

Title: 000227486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O2
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: -734.704072336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5065 -7.2977 1.1201 8.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6925 -99.6083 -87.7350 -9.1474 -6.9512 -4.3946

JOB |

Energies

Energy Value Units
SCF Done: -734.704084204 Eh
Zero-point correction 0.199598 Eh
Thermal correction to Energy 0.214088 Eh
Thermal correction to Enthalpy 0.215032 Eh
Thermal correction to Gibbs Free Energy 0.157145 Eh
Sum of electronic and zero-point Energies -734.504486 Eh
Sum of electronic and thermal Energies -734.489996 Eh
Sum of electronic and thermal Enthalpies -734.489052 Eh
Sum of electronic and thermal Free Energies -734.546939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4403 -7.2716 1.4926 8.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0001 -101.0188 -87.2317 -10.9175 -7.2176 -2.8427

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