GENERAL INFO

Title: 000035516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -642.394859654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 -2.4353 1.8699 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6790 -90.5670 -75.3858 -15.7418 11.9064 -0.1254

JOB |

Energies

Energy Value Units
SCF Done: -642.394894524 Eh
Zero-point correction 0.186990 Eh
Thermal correction to Energy 0.198912 Eh
Thermal correction to Enthalpy 0.199856 Eh
Thermal correction to Gibbs Free Energy 0.148128 Eh
Sum of electronic and zero-point Energies -642.207905 Eh
Sum of electronic and thermal Energies -642.195982 Eh
Sum of electronic and thermal Enthalpies -642.195038 Eh
Sum of electronic and thermal Free Energies -642.246767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4095 3.0365 0.4405 3.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6013 -82.3491 -83.7218 18.8488 2.1597 -8.6982

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