GENERAL INFO

Title: 000269906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O7
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: -1117.69909474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2560 -2.6696 0.7734 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3174 -120.2724 -124.7369 6.7978 -5.2407 -1.7181

JOB |

Energies

Energy Value Units
SCF Done: -1117.69914555 Eh
Zero-point correction 0.273253 Eh
Thermal correction to Energy 0.293435 Eh
Thermal correction to Enthalpy 0.294379 Eh
Thermal correction to Gibbs Free Energy 0.224150 Eh
Sum of electronic and zero-point Energies -1117.425892 Eh
Sum of electronic and thermal Energies -1117.405711 Eh
Sum of electronic and thermal Enthalpies -1117.404767 Eh
Sum of electronic and thermal Free Energies -1117.474996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6632 0.8856 2.2220 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3060 -126.0354 -117.7055 -7.1335 -0.7215 2.2968

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