GENERAL INFO

Title: 000153943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 5
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: -910.767856507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7953 -3.3588 -1.1202 3.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0084 -103.3530 -107.7817 16.9794 -8.7357 -1.3978

JOB |

Energies

Energy Value Units
SCF Done: -910.767863263 Eh
Zero-point correction 0.223498 Eh
Thermal correction to Energy 0.240256 Eh
Thermal correction to Enthalpy 0.241201 Eh
Thermal correction to Gibbs Free Energy 0.176101 Eh
Sum of electronic and zero-point Energies -910.544365 Eh
Sum of electronic and thermal Energies -910.527607 Eh
Sum of electronic and thermal Enthalpies -910.526663 Eh
Sum of electronic and thermal Free Energies -910.591762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5714 -3.5795 -0.6921 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1964 -105.7352 -106.7641 14.5187 -11.4079 -1.8656

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