GENERAL INFO

Title: 000169500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5 O 2
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: -658.592731154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5014 2.1491 0.6653 5.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1377 -61.4698 -74.7598 2.5549 -5.0304 -5.1928

JOB |

Energies

Energy Value Units
SCF Done: -658.592718424 Eh
Zero-point correction 0.188722 Eh
Thermal correction to Energy 0.201639 Eh
Thermal correction to Enthalpy 0.202583 Eh
Thermal correction to Gibbs Free Energy 0.149351 Eh
Sum of electronic and zero-point Energies -658.403996 Eh
Sum of electronic and thermal Energies -658.391080 Eh
Sum of electronic and thermal Enthalpies -658.390136 Eh
Sum of electronic and thermal Free Energies -658.443367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7115 -1.5780 -0.4722 5.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4816 -61.3695 -75.1427 -0.1850 4.8844 -5.6963

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