GENERAL INFO

Title: 000211149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O
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: -585.881970971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6375 0.4262 0.4078 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4240 -80.6262 -73.3533 6.5230 4.5377 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -585.881974944 Eh
Zero-point correction 0.147534 Eh
Thermal correction to Energy 0.157322 Eh
Thermal correction to Enthalpy 0.158266 Eh
Thermal correction to Gibbs Free Energy 0.111410 Eh
Sum of electronic and zero-point Energies -585.734441 Eh
Sum of electronic and thermal Energies -585.724653 Eh
Sum of electronic and thermal Enthalpies -585.723709 Eh
Sum of electronic and thermal Free Energies -585.770565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6274 -0.6633 0.0401 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5947 -77.3960 -76.7881 -7.5198 1.4198 3.7370

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