GENERAL INFO

Title: 000071655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 5 O 1
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: -584.657336252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1120 -2.8332 -1.4506 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1453 -74.1329 -67.0397 10.7905 5.2480 -0.1710

JOB |

Energies

Energy Value Units
SCF Done: -584.657308027 Eh
Zero-point correction 0.207750 Eh
Thermal correction to Energy 0.220053 Eh
Thermal correction to Enthalpy 0.220997 Eh
Thermal correction to Gibbs Free Energy 0.168949 Eh
Sum of electronic and zero-point Energies -584.449558 Eh
Sum of electronic and thermal Energies -584.437255 Eh
Sum of electronic and thermal Enthalpies -584.436311 Eh
Sum of electronic and thermal Free Energies -584.488359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2931 -2.0791 1.9815 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6467 -73.3351 -69.9037 -7.5063 7.4959 3.5635

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