GENERAL INFO

Title: 000122134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -582.297499484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4940 8.1664 1.1261 8.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8125 -71.5679 -71.9429 13.6109 -0.2337 2.5128

JOB |

Energies

Energy Value Units
SCF Done: -582.297467858 Eh
Zero-point correction 0.164281 Eh
Thermal correction to Energy 0.174931 Eh
Thermal correction to Enthalpy 0.175875 Eh
Thermal correction to Gibbs Free Energy 0.128636 Eh
Sum of electronic and zero-point Energies -582.133187 Eh
Sum of electronic and thermal Energies -582.122537 Eh
Sum of electronic and thermal Enthalpies -582.121593 Eh
Sum of electronic and thermal Free Energies -582.168832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0520 -8.2662 -1.2797 8.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5489 -74.3703 -71.8275 -12.9134 -0.3837 2.5288

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