GENERAL INFO

Title: 000242949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5
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: -621.340553271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5013 2.0948 -0.0574 5.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5355 -75.8765 -85.3568 -2.8768 5.8891 -2.9733

JOB |

Energies

Energy Value Units
SCF Done: -621.340651956 Eh
Zero-point correction 0.176064 Eh
Thermal correction to Energy 0.187238 Eh
Thermal correction to Enthalpy 0.188182 Eh
Thermal correction to Gibbs Free Energy 0.139112 Eh
Sum of electronic and zero-point Energies -621.164588 Eh
Sum of electronic and thermal Energies -621.153414 Eh
Sum of electronic and thermal Enthalpies -621.152470 Eh
Sum of electronic and thermal Free Energies -621.201540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3119 -2.5369 0.0002 5.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5428 -76.1479 -86.7954 -2.6327 -0.0079 0.0016

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