GENERAL INFO

Title: 000001835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -854.158869877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8441 2.5579 1.7686 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4235 -107.4445 -100.9355 -33.7307 -4.7681 -2.9109

JOB |

Energies

Energy Value Units
SCF Done: -854.158936378 Eh
Zero-point correction 0.253790 Eh
Thermal correction to Energy 0.270782 Eh
Thermal correction to Enthalpy 0.271726 Eh
Thermal correction to Gibbs Free Energy 0.208155 Eh
Sum of electronic and zero-point Energies -853.905146 Eh
Sum of electronic and thermal Energies -853.888155 Eh
Sum of electronic and thermal Enthalpies -853.887211 Eh
Sum of electronic and thermal Free Energies -853.950782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 2.3537 1.9720 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5927 -109.2699 -102.2213 -32.4900 -7.4112 -4.7906

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