GENERAL INFO

Title: 000085229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -622.984142354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2697 0.0030 -0.0012 2.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7881 -86.1732 -76.4519 0.0198 -0.0097 -2.9586

JOB |

Energies

Energy Value Units
SCF Done: -622.984148846 Eh
Zero-point correction 0.146280 Eh
Thermal correction to Energy 0.156489 Eh
Thermal correction to Enthalpy 0.157433 Eh
Thermal correction to Gibbs Free Energy 0.109737 Eh
Sum of electronic and zero-point Energies -622.837869 Eh
Sum of electronic and thermal Energies -622.827660 Eh
Sum of electronic and thermal Enthalpies -622.826716 Eh
Sum of electronic and thermal Free Energies -622.874412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2695 -0.0032 0.0010 2.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1366 -85.7789 -76.8461 -0.0230 0.0077 -3.5253

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