GENERAL INFO

Title: 000192000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -867.405573316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8571 1.5561 -0.1995 7.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0557 -83.1385 -103.8177 0.5249 0.5290 -1.5700

JOB |

Energies

Energy Value Units
SCF Done: -867.405582638 Eh
Zero-point correction 0.177337 Eh
Thermal correction to Energy 0.192814 Eh
Thermal correction to Enthalpy 0.193758 Eh
Thermal correction to Gibbs Free Energy 0.133114 Eh
Sum of electronic and zero-point Energies -867.228245 Eh
Sum of electronic and thermal Energies -867.212768 Eh
Sum of electronic and thermal Enthalpies -867.211824 Eh
Sum of electronic and thermal Free Energies -867.272468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8563 1.5718 0.0039 7.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3350 -82.8840 -103.9261 0.7147 -0.0263 -0.0281

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