GENERAL INFO

Title: 000126999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67803
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: -910.877088706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2911 -0.0403 0.0530 9.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2058 -117.0599 -98.0941 8.0969 -0.2113 0.3471

JOB |

Energies

Energy Value Units
SCF Done: -910.877065045 Eh
Zero-point correction 0.224467 Eh
Thermal correction to Energy 0.240950 Eh
Thermal correction to Enthalpy 0.241894 Eh
Thermal correction to Gibbs Free Energy 0.180054 Eh
Sum of electronic and zero-point Energies -910.652598 Eh
Sum of electronic and thermal Energies -910.636115 Eh
Sum of electronic and thermal Enthalpies -910.635171 Eh
Sum of electronic and thermal Free Energies -910.697011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2634 -0.6638 0.2872 9.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7251 -117.2236 -98.9130 7.4935 1.6739 -3.9768

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