GENERAL INFO

Title: 000189731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 9
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: -1250.62249390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1514 0.3939 0.7808 7.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8345 -133.2906 -121.9541 1.4300 -21.2007 -0.5367

JOB |

Energies

Energy Value Units
SCF Done: -1250.62246015 Eh
Zero-point correction 0.268378 Eh
Thermal correction to Energy 0.290418 Eh
Thermal correction to Enthalpy 0.291362 Eh
Thermal correction to Gibbs Free Energy 0.215328 Eh
Sum of electronic and zero-point Energies -1250.354082 Eh
Sum of electronic and thermal Energies -1250.332042 Eh
Sum of electronic and thermal Enthalpies -1250.331098 Eh
Sum of electronic and thermal Free Energies -1250.407132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1608 0.1251 0.7888 7.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6880 -131.4678 -124.1646 -3.6137 -21.1552 4.7876

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