GENERAL INFO

Title: 000128879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -835.720689123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0192 1.6562 -2.0680 3.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5574 -97.1574 -99.3916 4.4587 18.8251 11.9626

JOB |

Energies

Energy Value Units
SCF Done: -835.720719520 Eh
Zero-point correction 0.219672 Eh
Thermal correction to Energy 0.235998 Eh
Thermal correction to Enthalpy 0.236942 Eh
Thermal correction to Gibbs Free Energy 0.173923 Eh
Sum of electronic and zero-point Energies -835.501047 Eh
Sum of electronic and thermal Energies -835.484721 Eh
Sum of electronic and thermal Enthalpies -835.483777 Eh
Sum of electronic and thermal Free Energies -835.546796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8132 -1.8582 -2.0876 3.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7742 -97.6211 -100.0116 4.4969 -17.8301 -13.3082

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