GENERAL INFO

Title: 000034542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 6 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: -825.655089701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4083 -2.7741 -0.3375 6.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9984 -80.3538 -100.1973 12.3426 0.7806 0.1694

JOB |

Energies

Energy Value Units
SCF Done: -825.655080805 Eh
Zero-point correction 0.178092 Eh
Thermal correction to Energy 0.192112 Eh
Thermal correction to Enthalpy 0.193056 Eh
Thermal correction to Gibbs Free Energy 0.136235 Eh
Sum of electronic and zero-point Energies -825.476989 Eh
Sum of electronic and thermal Energies -825.462969 Eh
Sum of electronic and thermal Enthalpies -825.462025 Eh
Sum of electronic and thermal Free Energies -825.518845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4593 -2.6745 -0.0051 6.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7168 -79.7138 -100.1550 11.8546 0.0272 0.0076

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