GENERAL INFO

Title: 000001125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 3
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: -850.336715802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0085 9.0970 -1.0986 9.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8730 -101.4140 -105.6463 19.9345 5.2307 -0.7582

JOB |

Energies

Energy Value Units
SCF Done: -850.336687326 Eh
Zero-point correction 0.255305 Eh
Thermal correction to Energy 0.272334 Eh
Thermal correction to Enthalpy 0.273279 Eh
Thermal correction to Gibbs Free Energy 0.211393 Eh
Sum of electronic and zero-point Energies -850.081383 Eh
Sum of electronic and thermal Energies -850.064353 Eh
Sum of electronic and thermal Enthalpies -850.063409 Eh
Sum of electronic and thermal Free Energies -850.125294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8829 -9.1626 -0.5013 9.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5596 -102.7619 -105.7103 20.5389 -6.3899 1.0731

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