GENERAL INFO

Title: 000040926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 4
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: -947.436167493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9547 0.5239 2.7603 8.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1770 -120.0466 -106.6981 1.8118 6.3751 -8.0091

JOB |

Energies

Energy Value Units
SCF Done: -947.436124324 Eh
Zero-point correction 0.276854 Eh
Thermal correction to Energy 0.294794 Eh
Thermal correction to Enthalpy 0.295738 Eh
Thermal correction to Gibbs Free Energy 0.229560 Eh
Sum of electronic and zero-point Energies -947.159270 Eh
Sum of electronic and thermal Energies -947.141330 Eh
Sum of electronic and thermal Enthalpies -947.140386 Eh
Sum of electronic and thermal Free Energies -947.206565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1264 -1.6469 1.5612 8.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4488 -123.5500 -104.4451 4.2727 -6.0050 1.2025

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