GENERAL INFO

Title: 000128653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 5
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: -1037.44543470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8167 -2.8772 2.9011 8.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8662 -113.4270 -87.2539 13.2335 -11.8758 -10.0011

JOB |

Energies

Energy Value Units
SCF Done: -1037.44544836 Eh
Zero-point correction 0.247695 Eh
Thermal correction to Energy 0.265481 Eh
Thermal correction to Enthalpy 0.266426 Eh
Thermal correction to Gibbs Free Energy 0.202048 Eh
Sum of electronic and zero-point Energies -1037.197753 Eh
Sum of electronic and thermal Energies -1037.179967 Eh
Sum of electronic and thermal Enthalpies -1037.179023 Eh
Sum of electronic and thermal Free Energies -1037.243400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4451 -0.6837 2.4558 8.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6952 -98.8149 -115.2454 -32.1061 16.4284 -4.7173

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