GENERAL INFO

Title: 000064057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 O 1
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: -658.376748292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 0.7789 0.0590 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5928 -80.2328 -80.7101 -8.6652 0.1326 -0.1240

JOB |

Energies

Energy Value Units
SCF Done: -658.376746151 Eh
Zero-point correction 0.175073 Eh
Thermal correction to Energy 0.187232 Eh
Thermal correction to Enthalpy 0.188176 Eh
Thermal correction to Gibbs Free Energy 0.137047 Eh
Sum of electronic and zero-point Energies -658.201673 Eh
Sum of electronic and thermal Energies -658.189514 Eh
Sum of electronic and thermal Enthalpies -658.188570 Eh
Sum of electronic and thermal Free Energies -658.239699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8751 -0.7951 0.0331 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6027 -80.4983 -80.7142 -8.6639 -0.1186 0.0032

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