GENERAL INFO

Title: 000169487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -659.618987135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 -3.7705 0.7892 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1582 -97.8910 -83.3732 1.3935 5.1091 1.9280

JOB |

Energies

Energy Value Units
SCF Done: -659.619005880 Eh
Zero-point correction 0.196710 Eh
Thermal correction to Energy 0.209776 Eh
Thermal correction to Enthalpy 0.210720 Eh
Thermal correction to Gibbs Free Energy 0.157007 Eh
Sum of electronic and zero-point Energies -659.422296 Eh
Sum of electronic and thermal Energies -659.409230 Eh
Sum of electronic and thermal Enthalpies -659.408286 Eh
Sum of electronic and thermal Free Energies -659.461999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2035 3.6520 1.0249 4.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7426 -97.3538 -83.9004 2.7030 -4.4086 -3.0773

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