GENERAL INFO

Title: 000095059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61284
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: -600.486553290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -6.6609 0.0003 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8831 -69.7060 -79.4989 16.3070 0.0045 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -600.486553093 Eh
Zero-point correction 0.179960 Eh
Thermal correction to Energy 0.192417 Eh
Thermal correction to Enthalpy 0.193361 Eh
Thermal correction to Gibbs Free Energy 0.141054 Eh
Sum of electronic and zero-point Energies -600.306593 Eh
Sum of electronic and thermal Energies -600.294136 Eh
Sum of electronic and thermal Enthalpies -600.293192 Eh
Sum of electronic and thermal Free Energies -600.345499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 6.6609 -0.0003 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9133 -70.8607 -79.4989 -16.9926 -0.0044 0.0079

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