GENERAL INFO

Title: 000089759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6
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: -1024.14390959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8047 -0.0007 1.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5015 -115.3405 -109.2216 0.0108 -34.2447 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1024.14386162 Eh
Zero-point correction 0.233727 Eh
Thermal correction to Energy 0.253284 Eh
Thermal correction to Enthalpy 0.254229 Eh
Thermal correction to Gibbs Free Energy 0.180107 Eh
Sum of electronic and zero-point Energies -1023.910135 Eh
Sum of electronic and thermal Energies -1023.890577 Eh
Sum of electronic and thermal Enthalpies -1023.889633 Eh
Sum of electronic and thermal Free Energies -1023.963754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 1.8051 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2787 -115.4474 -115.4217 -36.1933 0.0031 -0.0004

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