GENERAL INFO

Title: 000161502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 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: -733.533913420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1080 -0.9136 -0.0129 0.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0298 -97.1847 -83.9160 -0.5016 -0.0865 -0.4453

JOB |

Energies

Energy Value Units
SCF Done: -733.533912674 Eh
Zero-point correction 0.174769 Eh
Thermal correction to Energy 0.188686 Eh
Thermal correction to Enthalpy 0.189631 Eh
Thermal correction to Gibbs Free Energy 0.133601 Eh
Sum of electronic and zero-point Energies -733.359144 Eh
Sum of electronic and thermal Energies -733.345226 Eh
Sum of electronic and thermal Enthalpies -733.344282 Eh
Sum of electronic and thermal Free Energies -733.400312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0991 0.9146 -0.0154 0.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0508 -97.1621 -83.9003 0.5734 0.0609 -0.0236

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