GENERAL INFO

Title: 000296483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189715
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: -676.481427260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8501 -8.0432 -0.0036 8.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3253 -80.0517 -91.0131 -24.0302 -0.0114 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -676.481430192 Eh
Zero-point correction 0.188069 Eh
Thermal correction to Energy 0.201388 Eh
Thermal correction to Enthalpy 0.202332 Eh
Thermal correction to Gibbs Free Energy 0.146223 Eh
Sum of electronic and zero-point Energies -676.293361 Eh
Sum of electronic and thermal Energies -676.280043 Eh
Sum of electronic and thermal Enthalpies -676.279098 Eh
Sum of electronic and thermal Free Energies -676.335207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6483 -8.1119 -0.0002 8.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7948 -82.3070 -91.0132 -23.8543 -0.0013 -0.0022

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