GENERAL INFO

Title: 000071593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46318
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: -505.941131940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6977 7.3487 -0.0008 8.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2341 -65.1078 -66.0314 4.2377 -0.0004 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -505.941143818 Eh
Zero-point correction 0.136107 Eh
Thermal correction to Energy 0.145176 Eh
Thermal correction to Enthalpy 0.146120 Eh
Thermal correction to Gibbs Free Energy 0.102153 Eh
Sum of electronic and zero-point Energies -505.805037 Eh
Sum of electronic and thermal Energies -505.795968 Eh
Sum of electronic and thermal Enthalpies -505.795024 Eh
Sum of electronic and thermal Free Energies -505.838991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2608 6.9567 0.0008 8.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3389 -67.2377 -66.0320 -2.3656 -0.0002 0.0018

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