GENERAL INFO

Title: 000233887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5
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: -622.446472973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -1.5318 -2.0697 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6032 -85.8099 -83.4620 2.6482 -3.3070 -0.7671

JOB |

Energies

Energy Value Units
SCF Done: -622.446458109 Eh
Zero-point correction 0.196873 Eh
Thermal correction to Energy 0.209114 Eh
Thermal correction to Enthalpy 0.210058 Eh
Thermal correction to Gibbs Free Energy 0.156982 Eh
Sum of electronic and zero-point Energies -622.249585 Eh
Sum of electronic and thermal Energies -622.237344 Eh
Sum of electronic and thermal Enthalpies -622.236400 Eh
Sum of electronic and thermal Free Energies -622.289476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9613 -1.9981 1.5646 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0936 -85.7431 -82.7382 -1.9408 -4.5877 -0.0099

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