GENERAL INFO

Title: 000297802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N6
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: -562.362710312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5578 -0.3723 -0.2978 3.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0452 -74.5360 -70.3044 6.8870 -0.9558 1.4998

JOB |

Energies

Energy Value Units
SCF Done: -562.362744230 Eh
Zero-point correction 0.173751 Eh
Thermal correction to Energy 0.184608 Eh
Thermal correction to Enthalpy 0.185553 Eh
Thermal correction to Gibbs Free Energy 0.136105 Eh
Sum of electronic and zero-point Energies -562.188993 Eh
Sum of electronic and thermal Energies -562.178136 Eh
Sum of electronic and thermal Enthalpies -562.177192 Eh
Sum of electronic and thermal Free Energies -562.226639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5880 -0.0544 -0.0954 3.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7479 -75.4751 -70.2324 4.5033 -1.6247 1.5245

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