GENERAL INFO

Title: 000173422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1063.36129646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7034 -1.6266 0.4787 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4703 -127.5704 -124.3423 2.5202 2.1628 -0.7098

JOB |

Energies

Energy Value Units
SCF Done: -1063.36119497 Eh
Zero-point correction 0.263808 Eh
Thermal correction to Energy 0.282367 Eh
Thermal correction to Enthalpy 0.283312 Eh
Thermal correction to Gibbs Free Energy 0.218257 Eh
Sum of electronic and zero-point Energies -1063.097387 Eh
Sum of electronic and thermal Energies -1063.078828 Eh
Sum of electronic and thermal Enthalpies -1063.077883 Eh
Sum of electronic and thermal Free Energies -1063.142938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7504 1.6472 0.3103 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7923 -127.5461 -124.3031 2.3975 -2.5456 0.9771

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