GENERAL INFO

Title: 000111233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -600.449967517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -1.4312 -3.0389 3.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1384 -53.9902 -75.9977 0.0030 -0.0034 3.0268

JOB |

Energies

Energy Value Units
SCF Done: -600.449988177 Eh
Zero-point correction 0.175095 Eh
Thermal correction to Energy 0.188449 Eh
Thermal correction to Enthalpy 0.189393 Eh
Thermal correction to Gibbs Free Energy 0.134406 Eh
Sum of electronic and zero-point Energies -600.274893 Eh
Sum of electronic and thermal Energies -600.261539 Eh
Sum of electronic and thermal Enthalpies -600.260595 Eh
Sum of electronic and thermal Free Energies -600.315582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -1.6756 2.9113 3.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1389 -53.3857 -77.2746 -0.0030 -0.0031 -1.1405

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