GENERAL INFO

Title: 000081972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 3
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: -754.664654812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 4.0998 -0.0006 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2428 -86.4096 -86.2592 10.9740 -0.0020 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -754.664665775 Eh
Zero-point correction 0.188833 Eh
Thermal correction to Energy 0.202861 Eh
Thermal correction to Enthalpy 0.203806 Eh
Thermal correction to Gibbs Free Energy 0.148388 Eh
Sum of electronic and zero-point Energies -754.475833 Eh
Sum of electronic and thermal Energies -754.461804 Eh
Sum of electronic and thermal Enthalpies -754.460860 Eh
Sum of electronic and thermal Free Energies -754.516278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7337 4.0634 0.0006 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8580 -88.2226 -86.2598 -11.9659 -0.0019 -0.0018

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