GENERAL INFO

Title: 000054747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 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: -699.533815135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5133 -2.6885 4.5739 10.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8625 -66.3312 -78.6610 5.3356 0.1735 -0.7952

JOB |

Energies

Energy Value Units
SCF Done: -699.533781859 Eh
Zero-point correction 0.182359 Eh
Thermal correction to Energy 0.197789 Eh
Thermal correction to Enthalpy 0.198733 Eh
Thermal correction to Gibbs Free Energy 0.138082 Eh
Sum of electronic and zero-point Energies -699.351423 Eh
Sum of electronic and thermal Energies -699.335993 Eh
Sum of electronic and thermal Enthalpies -699.335049 Eh
Sum of electronic and thermal Free Energies -699.395700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9706 -3.9852 -4.6053 10.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8639 -68.6682 -78.7259 -7.1897 -0.3604 0.6557

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