GENERAL INFO

Title: 000250747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2
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: -848.855982108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2180 -6.9365 -0.2176 7.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0932 -110.2446 -103.4844 14.5347 1.2662 -3.2721

JOB |

Energies

Energy Value Units
SCF Done: -848.855973480 Eh
Zero-point correction 0.218879 Eh
Thermal correction to Energy 0.233245 Eh
Thermal correction to Enthalpy 0.234189 Eh
Thermal correction to Gibbs Free Energy 0.176489 Eh
Sum of electronic and zero-point Energies -848.637094 Eh
Sum of electronic and thermal Energies -848.622729 Eh
Sum of electronic and thermal Enthalpies -848.621785 Eh
Sum of electronic and thermal Free Energies -848.679485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2524 -6.9287 -0.0146 7.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6981 -110.3174 -103.2772 -13.8032 0.8310 2.2516

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