GENERAL INFO

Title: 000029327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 7
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: -1003.42429255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9430 -2.6320 0.6867 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9713 -103.6302 -110.8471 -8.2530 -3.8742 -0.6801

JOB |

Energies

Energy Value Units
SCF Done: -1003.42430457 Eh
Zero-point correction 0.253367 Eh
Thermal correction to Energy 0.272275 Eh
Thermal correction to Enthalpy 0.273219 Eh
Thermal correction to Gibbs Free Energy 0.205533 Eh
Sum of electronic and zero-point Energies -1003.170938 Eh
Sum of electronic and thermal Energies -1003.152029 Eh
Sum of electronic and thermal Enthalpies -1003.151085 Eh
Sum of electronic and thermal Free Energies -1003.218772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0302 -1.3064 2.2741 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8103 -107.9590 -106.3150 -8.1537 2.5304 -3.8676

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