GENERAL INFO

Title: 000251506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O7
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: -1116.32775108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0315 -0.9835 0.1841 7.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9709 -128.6960 -120.5569 4.6486 -12.7616 -0.9584

JOB |

Energies

Energy Value Units
SCF Done: -1116.32775204 Eh
Zero-point correction 0.244067 Eh
Thermal correction to Energy 0.264939 Eh
Thermal correction to Enthalpy 0.265883 Eh
Thermal correction to Gibbs Free Energy 0.189479 Eh
Sum of electronic and zero-point Energies -1116.083685 Eh
Sum of electronic and thermal Energies -1116.062813 Eh
Sum of electronic and thermal Enthalpies -1116.061869 Eh
Sum of electronic and thermal Free Energies -1116.138273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9383 1.2347 -0.8842 7.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8575 -127.6020 -120.9349 10.3235 6.4357 4.2840

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