GENERAL INFO

Title: 000273485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N6
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: -676.652451778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0831 -1.3943 -1.1856 2.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2177 -76.9337 -80.0566 2.1261 2.3180 15.6343

JOB |

Energies

Energy Value Units
SCF Done: -676.652456495 Eh
Zero-point correction 0.193485 Eh
Thermal correction to Energy 0.205997 Eh
Thermal correction to Enthalpy 0.206941 Eh
Thermal correction to Gibbs Free Energy 0.155043 Eh
Sum of electronic and zero-point Energies -676.458971 Eh
Sum of electronic and thermal Energies -676.446460 Eh
Sum of electronic and thermal Enthalpies -676.445515 Eh
Sum of electronic and thermal Free Energies -676.497413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0473 1.8703 0.0109 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4012 -62.9771 -94.2090 3.4554 0.0308 0.0344

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