GENERAL INFO

Title: 000072443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -982.142863096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0285 -5.2999 4.3087 12.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9337 -97.8963 -104.8751 -17.3709 -17.9163 -0.3454

JOB |

Energies

Energy Value Units
SCF Done: -982.142878472 Eh
Zero-point correction 0.230413 Eh
Thermal correction to Energy 0.247538 Eh
Thermal correction to Enthalpy 0.248482 Eh
Thermal correction to Gibbs Free Energy 0.184375 Eh
Sum of electronic and zero-point Energies -981.912465 Eh
Sum of electronic and thermal Energies -981.895341 Eh
Sum of electronic and thermal Enthalpies -981.894397 Eh
Sum of electronic and thermal Free Energies -981.958503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6569 6.2679 3.9272 12.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1349 -100.6074 -105.3371 -21.5559 19.0313 1.8792

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