GENERAL INFO

Title: 000253268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.718857261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2885 1.6581 0.0166 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1067 -86.1163 -85.1941 3.7925 -0.1404 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -623.718855784 Eh
Zero-point correction 0.219665 Eh
Thermal correction to Energy 0.232514 Eh
Thermal correction to Enthalpy 0.233458 Eh
Thermal correction to Gibbs Free Energy 0.181418 Eh
Sum of electronic and zero-point Energies -623.499191 Eh
Sum of electronic and thermal Energies -623.486342 Eh
Sum of electronic and thermal Enthalpies -623.485398 Eh
Sum of electronic and thermal Free Energies -623.537438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2714 -1.6815 0.0004 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5878 -86.1975 -85.1950 3.8067 0.0003 -0.0034

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