GENERAL INFO

Title: 000225352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N6
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: -600.458210026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9007 0.2624 0.1387 2.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2330 -81.1321 -75.8208 -6.1396 -1.5576 0.4161

JOB |

Energies

Energy Value Units
SCF Done: -600.458203456 Eh
Zero-point correction 0.181041 Eh
Thermal correction to Energy 0.192942 Eh
Thermal correction to Enthalpy 0.193886 Eh
Thermal correction to Gibbs Free Energy 0.142488 Eh
Sum of electronic and zero-point Energies -600.277163 Eh
Sum of electronic and thermal Energies -600.265262 Eh
Sum of electronic and thermal Enthalpies -600.264317 Eh
Sum of electronic and thermal Free Energies -600.315715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8855 -0.4169 -0.0276 2.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9011 -80.3340 -76.0815 6.8489 0.5199 1.0833

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