GENERAL INFO

Title: 000278199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1151.90689248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3137 -3.0476 -1.9963 7.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8477 -118.5684 -122.7660 -12.8152 -12.5293 3.7552

JOB |

Energies

Energy Value Units
SCF Done: -1151.90688946 Eh
Zero-point correction 0.279730 Eh
Thermal correction to Energy 0.300631 Eh
Thermal correction to Enthalpy 0.301575 Eh
Thermal correction to Gibbs Free Energy 0.229918 Eh
Sum of electronic and zero-point Energies -1151.627160 Eh
Sum of electronic and thermal Energies -1151.606259 Eh
Sum of electronic and thermal Enthalpies -1151.605314 Eh
Sum of electronic and thermal Free Energies -1151.676972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2001 3.2435 2.0418 7.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9248 -118.3645 -123.1258 9.4227 12.9096 4.0172

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