GENERAL INFO

Title: 000188212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 7
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: -1021.88831494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0272 -3.6926 -1.2546 4.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3470 -124.6820 -97.3258 28.5519 3.0325 -6.4449

JOB |

Energies

Energy Value Units
SCF Done: -1021.88829766 Eh
Zero-point correction 0.204289 Eh
Thermal correction to Energy 0.221290 Eh
Thermal correction to Enthalpy 0.222234 Eh
Thermal correction to Gibbs Free Energy 0.158616 Eh
Sum of electronic and zero-point Energies -1021.684009 Eh
Sum of electronic and thermal Energies -1021.667008 Eh
Sum of electronic and thermal Enthalpies -1021.666064 Eh
Sum of electronic and thermal Free Energies -1021.729682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7298 -4.1091 0.1836 4.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1593 -129.6258 -96.6167 26.9666 -7.3093 5.2050

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