GENERAL INFO

Title: 000127506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 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: -1341.21187205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9156 4.9164 -0.2458 5.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9269 -149.8335 -145.7269 5.0508 -3.3667 -2.0397

JOB |

Energies

Energy Value Units
SCF Done: -1341.21194091 Eh
Zero-point correction 0.301008 Eh
Thermal correction to Energy 0.323360 Eh
Thermal correction to Enthalpy 0.324304 Eh
Thermal correction to Gibbs Free Energy 0.248069 Eh
Sum of electronic and zero-point Energies -1340.910933 Eh
Sum of electronic and thermal Energies -1340.888581 Eh
Sum of electronic and thermal Enthalpies -1340.887637 Eh
Sum of electronic and thermal Free Energies -1340.963872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 -3.7504 3.1836 5.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4589 -150.8379 -144.7801 -0.4407 6.2340 1.6907

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