GENERAL INFO

Title: 000229813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.794614999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7133 -3.1684 -2.0279 5.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5236 -107.5528 -95.1102 21.2535 5.1047 -0.7002

JOB |

Energies

Energy Value Units
SCF Done: -835.794602241 Eh
Zero-point correction 0.221617 Eh
Thermal correction to Energy 0.237497 Eh
Thermal correction to Enthalpy 0.238442 Eh
Thermal correction to Gibbs Free Energy 0.175497 Eh
Sum of electronic and zero-point Energies -835.572986 Eh
Sum of electronic and thermal Energies -835.557105 Eh
Sum of electronic and thermal Enthalpies -835.556161 Eh
Sum of electronic and thermal Free Energies -835.619105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7739 3.5794 -0.9390 5.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8777 -100.4729 -101.3243 -17.3218 11.1895 6.3037

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