GENERAL INFO

Title: 000001673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5
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: -505.945856024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3926 3.8445 0.1237 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5845 -67.7359 -66.0578 -0.1810 0.0107 -0.1013

JOB |

Energies

Energy Value Units
SCF Done: -505.945855598 Eh
Zero-point correction 0.136865 Eh
Thermal correction to Energy 0.145788 Eh
Thermal correction to Enthalpy 0.146732 Eh
Thermal correction to Gibbs Free Energy 0.102920 Eh
Sum of electronic and zero-point Energies -505.808990 Eh
Sum of electronic and thermal Energies -505.800068 Eh
Sum of electronic and thermal Enthalpies -505.799124 Eh
Sum of electronic and thermal Free Energies -505.842936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 -4.0273 -0.0006 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2750 -67.3865 -66.0530 -3.4009 0.0030 0.0017

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