GENERAL INFO

Title: 000197437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117091
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: -1250.72184122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5281 -2.0381 -0.4266 9.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7442 -148.1443 -136.3601 13.3158 6.9864 -2.2282

JOB |

Energies

Energy Value Units
SCF Done: -1250.72184408 Eh
Zero-point correction 0.271442 Eh
Thermal correction to Energy 0.291878 Eh
Thermal correction to Enthalpy 0.292823 Eh
Thermal correction to Gibbs Free Energy 0.221825 Eh
Sum of electronic and zero-point Energies -1250.450402 Eh
Sum of electronic and thermal Energies -1250.429966 Eh
Sum of electronic and thermal Enthalpies -1250.429022 Eh
Sum of electronic and thermal Free Energies -1250.500019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5165 -2.1123 -0.3078 9.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0249 -148.2609 -136.1016 13.4819 6.4978 -1.3756

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