GENERAL INFO

Title: 000154906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 5
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: -1092.70846391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0661 3.9459 -0.4038 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5674 -117.7976 -129.5005 4.5590 11.7422 -12.6458

JOB |

Energies

Energy Value Units
SCF Done: -1092.70846037 Eh
Zero-point correction 0.261877 Eh
Thermal correction to Energy 0.282035 Eh
Thermal correction to Enthalpy 0.282979 Eh
Thermal correction to Gibbs Free Energy 0.211287 Eh
Sum of electronic and zero-point Energies -1092.446583 Eh
Sum of electronic and thermal Energies -1092.426426 Eh
Sum of electronic and thermal Enthalpies -1092.425481 Eh
Sum of electronic and thermal Free Energies -1092.497173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1819 3.8235 -0.3970 5.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2448 -117.0139 -130.8746 3.3545 10.6954 -12.8387

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