GENERAL INFO

Title: 000196063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118325
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: -600.459234237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 0.7948 0.3166 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5583 -79.6270 -76.6267 5.8770 0.2711 1.1166

JOB |

Energies

Energy Value Units
SCF Done: -600.459225210 Eh
Zero-point correction 0.181072 Eh
Thermal correction to Energy 0.192602 Eh
Thermal correction to Enthalpy 0.193546 Eh
Thermal correction to Gibbs Free Energy 0.143119 Eh
Sum of electronic and zero-point Energies -600.278153 Eh
Sum of electronic and thermal Energies -600.266623 Eh
Sum of electronic and thermal Enthalpies -600.265679 Eh
Sum of electronic and thermal Free Energies -600.316106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2027 -0.8118 0.4036 1.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4092 -80.3538 -76.4758 5.1137 -0.9103 -0.6697

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