GENERAL INFO

Title: 000268420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O2
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: -810.820960472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9907 -0.9711 3.7568 4.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4766 -99.4413 -100.5002 11.8286 14.0487 1.0681

JOB |

Energies

Energy Value Units
SCF Done: -810.820934315 Eh
Zero-point correction 0.212318 Eh
Thermal correction to Energy 0.226623 Eh
Thermal correction to Enthalpy 0.227567 Eh
Thermal correction to Gibbs Free Energy 0.169817 Eh
Sum of electronic and zero-point Energies -810.608616 Eh
Sum of electronic and thermal Energies -810.594311 Eh
Sum of electronic and thermal Enthalpies -810.593367 Eh
Sum of electronic and thermal Free Energies -810.651117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0770 0.2855 -3.8467 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7874 -100.5073 -100.8128 -13.8715 -10.7749 -0.0345

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