GENERAL INFO

Title: 000024954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -662.138850638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6659 4.8463 0.6581 6.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2317 -79.4983 -81.6608 7.6224 1.0260 1.8203

JOB |

Energies

Energy Value Units
SCF Done: -662.138849608 Eh
Zero-point correction 0.172359 Eh
Thermal correction to Energy 0.184101 Eh
Thermal correction to Enthalpy 0.185045 Eh
Thermal correction to Gibbs Free Energy 0.133813 Eh
Sum of electronic and zero-point Energies -661.966491 Eh
Sum of electronic and thermal Energies -661.954749 Eh
Sum of electronic and thermal Enthalpies -661.953805 Eh
Sum of electronic and thermal Free Energies -662.005037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6047 4.9134 -0.5890 6.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1208 -80.2114 -81.6964 -7.4748 0.8727 -1.7825

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