GENERAL INFO

Title: 000052796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -524.323614062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8707 -0.0193 -0.2290 3.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6856 -60.9314 -64.2448 7.8445 0.7153 0.4304

JOB |

Energies

Energy Value Units
SCF Done: -524.323617258 Eh
Zero-point correction 0.167939 Eh
Thermal correction to Energy 0.178918 Eh
Thermal correction to Enthalpy 0.179862 Eh
Thermal correction to Gibbs Free Energy 0.131651 Eh
Sum of electronic and zero-point Energies -524.155679 Eh
Sum of electronic and thermal Energies -524.144700 Eh
Sum of electronic and thermal Enthalpies -524.143756 Eh
Sum of electronic and thermal Free Energies -524.191967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8770 0.0529 0.0379 3.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3656 -61.2124 -64.2839 -7.3467 0.1358 -0.0330

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