GENERAL INFO

Title: 000262509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O6
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: -988.381855312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9304 4.3694 -3.6583 5.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9470 -118.3584 -110.9142 3.8459 -2.6764 4.7032

JOB |

Energies

Energy Value Units
SCF Done: -988.381873827 Eh
Zero-point correction 0.271712 Eh
Thermal correction to Energy 0.291425 Eh
Thermal correction to Enthalpy 0.292369 Eh
Thermal correction to Gibbs Free Energy 0.223154 Eh
Sum of electronic and zero-point Energies -988.110162 Eh
Sum of electronic and thermal Energies -988.090449 Eh
Sum of electronic and thermal Enthalpies -988.089505 Eh
Sum of electronic and thermal Free Energies -988.158720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 5.6478 0.9341 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8679 -120.4439 -108.7199 -4.9591 -0.3676 0.9926

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