GENERAL INFO

Title: 000076533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -893.430551445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4705 -0.2511 -4.3130 9.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4593 -111.5274 -104.8606 4.9913 -1.8354 -1.7905

JOB |

Energies

Energy Value Units
SCF Done: -893.430533826 Eh
Zero-point correction 0.281573 Eh
Thermal correction to Energy 0.300639 Eh
Thermal correction to Enthalpy 0.301583 Eh
Thermal correction to Gibbs Free Energy 0.229909 Eh
Sum of electronic and zero-point Energies -893.148961 Eh
Sum of electronic and thermal Energies -893.129895 Eh
Sum of electronic and thermal Enthalpies -893.128951 Eh
Sum of electronic and thermal Free Energies -893.200624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8514 -2.5445 2.3641 9.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6879 -103.4183 -110.8668 -7.1895 -3.3826 -2.5764

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