GENERAL INFO

Title: 000075929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5
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: -623.715240753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9149 -1.9961 0.0892 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2156 -86.1601 -84.2684 -0.9662 -4.7441 -0.7837

JOB |

Energies

Energy Value Units
SCF Done: -623.715246241 Eh
Zero-point correction 0.220829 Eh
Thermal correction to Energy 0.233905 Eh
Thermal correction to Enthalpy 0.234850 Eh
Thermal correction to Gibbs Free Energy 0.179995 Eh
Sum of electronic and zero-point Energies -623.494417 Eh
Sum of electronic and thermal Energies -623.481341 Eh
Sum of electronic and thermal Enthalpies -623.480397 Eh
Sum of electronic and thermal Free Energies -623.535251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 -2.0454 0.1275 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7497 -86.0802 -84.5184 0.3672 -4.7535 1.1489

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