GENERAL INFO

Title: 000071104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -829.367369547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9599 0.6064 -0.0774 8.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3459 -93.7526 -100.1739 33.1652 0.1027 0.2321

JOB |

Energies

Energy Value Units
SCF Done: -829.367369896 Eh
Zero-point correction 0.173697 Eh
Thermal correction to Energy 0.188216 Eh
Thermal correction to Enthalpy 0.189160 Eh
Thermal correction to Gibbs Free Energy 0.130445 Eh
Sum of electronic and zero-point Energies -829.193673 Eh
Sum of electronic and thermal Energies -829.179154 Eh
Sum of electronic and thermal Enthalpies -829.178210 Eh
Sum of electronic and thermal Free Energies -829.236925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9596 -0.6154 0.0096 8.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1370 -93.7767 -100.1746 -32.8468 -0.0524 0.0038

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