GENERAL INFO

Title: 000171232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 6 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: -1131.74461151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2188 -6.9495 -5.7090 10.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5267 -135.3174 -135.0950 2.7829 -2.1834 3.7104

JOB |

Energies

Energy Value Units
SCF Done: -1131.74467081 Eh
Zero-point correction 0.273904 Eh
Thermal correction to Energy 0.294961 Eh
Thermal correction to Enthalpy 0.295905 Eh
Thermal correction to Gibbs Free Energy 0.220563 Eh
Sum of electronic and zero-point Energies -1131.470767 Eh
Sum of electronic and thermal Energies -1131.449710 Eh
Sum of electronic and thermal Enthalpies -1131.448766 Eh
Sum of electronic and thermal Free Energies -1131.524108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2343 7.6892 5.5743 10.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1524 -137.7764 -135.7015 7.3808 0.7492 2.4189

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