GENERAL INFO

Title: 000128388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 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: -581.124681612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2485 8.7789 0.0019 8.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4624 -72.3937 -74.4897 4.3205 0.0013 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -581.124678707 Eh
Zero-point correction 0.139832 Eh
Thermal correction to Energy 0.149541 Eh
Thermal correction to Enthalpy 0.150486 Eh
Thermal correction to Gibbs Free Energy 0.105182 Eh
Sum of electronic and zero-point Energies -580.984846 Eh
Sum of electronic and thermal Energies -580.975137 Eh
Sum of electronic and thermal Enthalpies -580.974193 Eh
Sum of electronic and thermal Free Energies -581.019497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1127 -8.7972 0.0019 8.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3605 -73.6111 -74.4897 3.8250 -0.0018 -0.0025

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