GENERAL INFO

Title: 000108172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4 O 4
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: -872.595139955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5098 -0.3667 0.8086 3.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5837 -92.2844 -107.8535 -2.2631 10.5786 2.4778

JOB |

Energies

Energy Value Units
SCF Done: -872.595115908 Eh
Zero-point correction 0.284092 Eh
Thermal correction to Energy 0.304230 Eh
Thermal correction to Enthalpy 0.305174 Eh
Thermal correction to Gibbs Free Energy 0.231735 Eh
Sum of electronic and zero-point Energies -872.311024 Eh
Sum of electronic and thermal Energies -872.290886 Eh
Sum of electronic and thermal Enthalpies -872.289942 Eh
Sum of electronic and thermal Free Energies -872.363381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5110 0.2743 0.8390 3.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7449 -91.9925 -108.2500 -1.8762 -10.8408 -1.2826

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