GENERAL INFO

Title: 000207476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -624.926834822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7341 1.5386 0.1569 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9523 -74.9926 -84.4955 5.0284 2.2145 0.9189

JOB |

Energies

Energy Value Units
SCF Done: -624.926879447 Eh
Zero-point correction 0.243861 Eh
Thermal correction to Energy 0.256194 Eh
Thermal correction to Enthalpy 0.257138 Eh
Thermal correction to Gibbs Free Energy 0.205270 Eh
Sum of electronic and zero-point Energies -624.683019 Eh
Sum of electronic and thermal Energies -624.670686 Eh
Sum of electronic and thermal Enthalpies -624.669741 Eh
Sum of electronic and thermal Free Energies -624.721610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7389 -1.5351 0.1362 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1762 -74.8742 -84.6763 5.2736 -1.6070 -0.3213

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