GENERAL INFO

Title: 000154055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1116.27719149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5649 -4.7470 -0.4677 7.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2142 -117.7666 -122.0615 -25.2220 -5.6209 1.2384

JOB |

Energies

Energy Value Units
SCF Done: -1116.27728860 Eh
Zero-point correction 0.247952 Eh
Thermal correction to Energy 0.266991 Eh
Thermal correction to Enthalpy 0.267935 Eh
Thermal correction to Gibbs Free Energy 0.199979 Eh
Sum of electronic and zero-point Energies -1116.029337 Eh
Sum of electronic and thermal Energies -1116.010298 Eh
Sum of electronic and thermal Enthalpies -1116.009354 Eh
Sum of electronic and thermal Free Energies -1116.077309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8621 -4.3982 0.0908 7.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1358 -120.7365 -122.6544 -26.8731 2.5284 2.7541

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