GENERAL INFO

Title: 000267901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164822
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: -562.395116502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4291 2.3853 -0.1039 5.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4136 -62.2322 -73.1123 -2.9522 -0.1127 -0.9535

JOB |

Energies

Energy Value Units
SCF Done: -562.395122598 Eh
Zero-point correction 0.172329 Eh
Thermal correction to Energy 0.183734 Eh
Thermal correction to Enthalpy 0.184678 Eh
Thermal correction to Gibbs Free Energy 0.134895 Eh
Sum of electronic and zero-point Energies -562.222794 Eh
Sum of electronic and thermal Energies -562.211389 Eh
Sum of electronic and thermal Enthalpies -562.210445 Eh
Sum of electronic and thermal Free Energies -562.260228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3619 2.5350 -0.0052 5.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8730 -62.3441 -73.1853 3.7315 0.0181 -0.0007

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