GENERAL INFO

Title: 000285184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.686617368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5791 -6.3265 -0.2723 6.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7960 -109.8849 -106.0418 -22.5282 -1.0700 -0.1940

JOB |

Energies

Energy Value Units
SCF Done: -893.686637065 Eh
Zero-point correction 0.211260 Eh
Thermal correction to Energy 0.227514 Eh
Thermal correction to Enthalpy 0.228458 Eh
Thermal correction to Gibbs Free Energy 0.165699 Eh
Sum of electronic and zero-point Energies -893.475377 Eh
Sum of electronic and thermal Energies -893.459123 Eh
Sum of electronic and thermal Enthalpies -893.458179 Eh
Sum of electronic and thermal Free Energies -893.520938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6383 -6.3173 -0.0158 6.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3547 -110.3096 -106.0325 22.3361 -0.0413 0.0354

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