GENERAL INFO

Title: 000133952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1075.38978742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3584 2.6851 -2.2685 7.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1047 -127.4290 -115.9513 -8.0308 -4.2184 -7.1453

JOB |

Energies

Energy Value Units
SCF Done: -1075.38979760 Eh
Zero-point correction 0.247850 Eh
Thermal correction to Energy 0.268623 Eh
Thermal correction to Enthalpy 0.269567 Eh
Thermal correction to Gibbs Free Energy 0.194480 Eh
Sum of electronic and zero-point Energies -1075.141947 Eh
Sum of electronic and thermal Energies -1075.121174 Eh
Sum of electronic and thermal Enthalpies -1075.120230 Eh
Sum of electronic and thermal Free Energies -1075.195317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4540 3.0214 1.4167 7.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2256 -119.6348 -122.4839 3.8563 -5.0173 8.4571

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