GENERAL INFO

Title: 000025602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 8
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: -1077.16035227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8873 0.4117 -0.3579 5.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9255 -121.6852 -115.9105 2.8961 0.0833 0.6389

JOB |

Energies

Energy Value Units
SCF Done: -1077.16032532 Eh
Zero-point correction 0.227193 Eh
Thermal correction to Energy 0.248373 Eh
Thermal correction to Enthalpy 0.249317 Eh
Thermal correction to Gibbs Free Energy 0.173970 Eh
Sum of electronic and zero-point Energies -1076.933132 Eh
Sum of electronic and thermal Energies -1076.911953 Eh
Sum of electronic and thermal Enthalpies -1076.911008 Eh
Sum of electronic and thermal Free Energies -1076.986356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8851 -0.4419 -0.3514 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6427 -121.7445 -115.8657 2.9063 -0.5131 0.2629

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