GENERAL INFO

Title: 000022729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -583.514974287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0004 2.2609 0.0017 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6344 -60.7316 -73.0914 -3.8932 0.0189 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -583.514975604 Eh
Zero-point correction 0.184674 Eh
Thermal correction to Energy 0.196824 Eh
Thermal correction to Enthalpy 0.197768 Eh
Thermal correction to Gibbs Free Energy 0.146200 Eh
Sum of electronic and zero-point Energies -583.330302 Eh
Sum of electronic and thermal Energies -583.318151 Eh
Sum of electronic and thermal Enthalpies -583.317207 Eh
Sum of electronic and thermal Free Energies -583.368776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0045 2.2590 -0.0070 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4373 -60.8890 -73.0915 3.7049 0.0087 0.0103

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