GENERAL INFO

Title: 000188967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1023.11622363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3608 0.2020 0.4060 6.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0264 -108.6617 -108.2451 -21.9688 -6.7886 -1.6452

JOB |

Energies

Energy Value Units
SCF Done: -1023.11625967 Eh
Zero-point correction 0.227804 Eh
Thermal correction to Energy 0.245305 Eh
Thermal correction to Enthalpy 0.246249 Eh
Thermal correction to Gibbs Free Energy 0.182206 Eh
Sum of electronic and zero-point Energies -1022.888455 Eh
Sum of electronic and thermal Energies -1022.870955 Eh
Sum of electronic and thermal Enthalpies -1022.870011 Eh
Sum of electronic and thermal Free Energies -1022.934054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3016 0.8253 0.5159 6.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1893 -104.6719 -108.2525 -16.2339 -7.1402 -0.6484

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