GENERAL INFO

Title: 000107461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 6
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: -1042.49790285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0254 -9.6455 -2.2435 9.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1143 -114.8412 -116.5834 -15.2695 14.3581 11.0918

JOB |

Energies

Energy Value Units
SCF Done: -1042.49784854 Eh
Zero-point correction 0.266379 Eh
Thermal correction to Energy 0.285096 Eh
Thermal correction to Enthalpy 0.286040 Eh
Thermal correction to Gibbs Free Energy 0.217647 Eh
Sum of electronic and zero-point Energies -1042.231470 Eh
Sum of electronic and thermal Energies -1042.212753 Eh
Sum of electronic and thermal Enthalpies -1042.211808 Eh
Sum of electronic and thermal Free Energies -1042.280202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4602 9.5406 2.4423 9.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7158 -117.6194 -115.4210 16.6814 -13.5901 10.1174

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