GENERAL INFO

Title: 000270860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O6
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: -1096.54040877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0839 -4.3860 2.5384 12.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2964 -118.0424 -118.8892 -19.8569 -17.2035 12.0775

JOB |

Energies

Energy Value Units
SCF Done: -1096.54043918 Eh
Zero-point correction 0.261491 Eh
Thermal correction to Energy 0.281311 Eh
Thermal correction to Enthalpy 0.282255 Eh
Thermal correction to Gibbs Free Energy 0.212790 Eh
Sum of electronic and zero-point Energies -1096.278949 Eh
Sum of electronic and thermal Energies -1096.259128 Eh
Sum of electronic and thermal Enthalpies -1096.258184 Eh
Sum of electronic and thermal Free Energies -1096.327649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9862 3.8787 -3.5795 12.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9810 -114.2069 -122.8818 23.3627 11.5736 12.0140

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