GENERAL INFO

Title: 000191599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115089
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: -854.153047629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1836 -3.1275 3.7142 4.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4936 -109.6825 -97.0590 24.7545 -1.7375 -2.3814

JOB |

Energies

Energy Value Units
SCF Done: -854.152997978 Eh
Zero-point correction 0.254259 Eh
Thermal correction to Energy 0.271005 Eh
Thermal correction to Enthalpy 0.271949 Eh
Thermal correction to Gibbs Free Energy 0.208723 Eh
Sum of electronic and zero-point Energies -853.898739 Eh
Sum of electronic and thermal Energies -853.881993 Eh
Sum of electronic and thermal Enthalpies -853.881049 Eh
Sum of electronic and thermal Free Energies -853.944275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4321 2.6272 4.0026 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9942 -102.9012 -97.7209 26.9368 4.1717 0.5131

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