GENERAL INFO

Title: 000152096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -523.157375607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4275 0.5050 -1.5042 1.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4304 -51.5466 -66.2210 0.2908 -1.0803 4.6542

JOB |

Energies

Energy Value Units
SCF Done: -523.157408729 Eh
Zero-point correction 0.146351 Eh
Thermal correction to Energy 0.156249 Eh
Thermal correction to Enthalpy 0.157193 Eh
Thermal correction to Gibbs Free Energy 0.111246 Eh
Sum of electronic and zero-point Energies -523.011058 Eh
Sum of electronic and thermal Energies -523.001160 Eh
Sum of electronic and thermal Enthalpies -523.000216 Eh
Sum of electronic and thermal Free Energies -523.046163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4799 -0.0049 1.5716 1.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5305 -50.2063 -67.3687 -0.0016 -1.6519 -0.0185

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