GENERAL INFO

Title: 000151121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1076.70804363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3091 2.8702 -0.2723 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2615 -134.3532 -117.7145 -20.6663 7.9312 -1.4025

JOB |

Energies

Energy Value Units
SCF Done: -1076.70807426 Eh
Zero-point correction 0.273752 Eh
Thermal correction to Energy 0.293815 Eh
Thermal correction to Enthalpy 0.294759 Eh
Thermal correction to Gibbs Free Energy 0.224853 Eh
Sum of electronic and zero-point Energies -1076.434322 Eh
Sum of electronic and thermal Energies -1076.414260 Eh
Sum of electronic and thermal Enthalpies -1076.413315 Eh
Sum of electronic and thermal Free Energies -1076.483221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3474 2.8650 -0.0272 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1705 -134.4779 -118.3625 21.0894 5.4483 2.5441

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