GENERAL INFO

Title: 000284196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O7
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: -1171.71698505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6070 7.3809 -0.0069 11.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7997 -136.1580 -125.3166 28.0746 -0.0175 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1171.71696370 Eh
Zero-point correction 0.262956 Eh
Thermal correction to Energy 0.284387 Eh
Thermal correction to Enthalpy 0.285331 Eh
Thermal correction to Gibbs Free Energy 0.209605 Eh
Sum of electronic and zero-point Energies -1171.454008 Eh
Sum of electronic and thermal Energies -1171.432577 Eh
Sum of electronic and thermal Enthalpies -1171.431633 Eh
Sum of electronic and thermal Free Energies -1171.507358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1351 7.8978 0.0069 11.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1261 -141.7028 -125.3172 -28.1886 -0.0171 0.0030

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