GENERAL INFO

Title: 000153607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 5 O 2
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: -846.430999870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7368 4.8453 0.2238 5.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9995 -96.4789 -103.7473 -6.9728 -0.6676 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -846.430998514 Eh
Zero-point correction 0.172757 Eh
Thermal correction to Energy 0.186120 Eh
Thermal correction to Enthalpy 0.187065 Eh
Thermal correction to Gibbs Free Energy 0.130758 Eh
Sum of electronic and zero-point Energies -846.258242 Eh
Sum of electronic and thermal Energies -846.244878 Eh
Sum of electronic and thermal Enthalpies -846.243934 Eh
Sum of electronic and thermal Free Energies -846.300241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 4.8429 0.0354 5.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6073 -96.6288 -103.7306 -7.6756 -0.0720 -0.0412

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