GENERAL INFO

Title: 000196146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -772.789889369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6167 -8.3366 5.0390 12.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3575 -85.0570 -97.6041 14.3851 -10.3623 2.4933

JOB |

Energies

Energy Value Units
SCF Done: -772.789862984 Eh
Zero-point correction 0.204590 Eh
Thermal correction to Energy 0.219740 Eh
Thermal correction to Enthalpy 0.220684 Eh
Thermal correction to Gibbs Free Energy 0.161728 Eh
Sum of electronic and zero-point Energies -772.585273 Eh
Sum of electronic and thermal Energies -772.570123 Eh
Sum of electronic and thermal Enthalpies -772.569179 Eh
Sum of electronic and thermal Free Energies -772.628135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1529 10.0022 -1.3028 12.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3472 -91.0637 -92.5341 -17.4591 6.4688 2.6422

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