GENERAL INFO

Title: 000025841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6
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: -521.989290720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2815 0.0006 -1.8902 5.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6582 -47.6426 -65.3575 0.0024 -12.3709 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -521.989289070 Eh
Zero-point correction 0.123382 Eh
Thermal correction to Energy 0.133303 Eh
Thermal correction to Enthalpy 0.134248 Eh
Thermal correction to Gibbs Free Energy 0.086629 Eh
Sum of electronic and zero-point Energies -521.865907 Eh
Sum of electronic and thermal Energies -521.855986 Eh
Sum of electronic and thermal Enthalpies -521.855041 Eh
Sum of electronic and thermal Free Energies -521.902660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2157 -0.0003 2.0650 5.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8861 -47.6427 -66.2357 0.0013 -12.7262 0.0013

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