GENERAL INFO

Title: 000033262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 4
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: -999.021486602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3601 2.8901 -0.4912 10.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8121 -124.3613 -115.6105 36.7498 0.7506 1.5305

JOB |

Energies

Energy Value Units
SCF Done: -999.021490465 Eh
Zero-point correction 0.219707 Eh
Thermal correction to Energy 0.238757 Eh
Thermal correction to Enthalpy 0.239701 Eh
Thermal correction to Gibbs Free Energy 0.167936 Eh
Sum of electronic and zero-point Energies -998.801783 Eh
Sum of electronic and thermal Energies -998.782734 Eh
Sum of electronic and thermal Enthalpies -998.781790 Eh
Sum of electronic and thermal Free Energies -998.853555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4043 -2.7710 0.0202 10.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5390 -123.4007 -115.5998 37.6415 -0.0246 -0.0190

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