GENERAL INFO

Title: 000001456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -659.797217233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9706 0.9145 -0.0003 5.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1112 -82.6880 -80.5211 -8.9563 0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -659.797221823 Eh
Zero-point correction 0.128409 Eh
Thermal correction to Energy 0.137945 Eh
Thermal correction to Enthalpy 0.138889 Eh
Thermal correction to Gibbs Free Energy 0.093288 Eh
Sum of electronic and zero-point Energies -659.668813 Eh
Sum of electronic and thermal Energies -659.659277 Eh
Sum of electronic and thermal Enthalpies -659.658333 Eh
Sum of electronic and thermal Free Energies -659.703933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9773 0.8770 0.0003 5.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9779 -82.4835 -80.5211 8.7310 0.0005 -0.0007

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