GENERAL INFO

Title: 000299024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O7
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: -1060.99583471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7619 -1.4731 2.6840 8.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1256 -135.6814 -109.7763 7.2116 6.3295 8.1113

JOB |

Energies

Energy Value Units
SCF Done: -1060.99584285 Eh
Zero-point correction 0.229002 Eh
Thermal correction to Energy 0.248808 Eh
Thermal correction to Enthalpy 0.249752 Eh
Thermal correction to Gibbs Free Energy 0.176926 Eh
Sum of electronic and zero-point Energies -1060.766841 Eh
Sum of electronic and thermal Energies -1060.747035 Eh
Sum of electronic and thermal Enthalpies -1060.746090 Eh
Sum of electronic and thermal Free Energies -1060.818917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0080 -1.8909 1.3814 8.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9279 -137.1113 -106.5367 5.0840 5.0835 6.3346

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