GENERAL INFO

Title: 000189012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O7
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: -986.266443928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4060 1.7681 0.2367 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0534 -111.2885 -107.7401 -2.7906 -5.1524 -0.0823

JOB |

Energies

Energy Value Units
SCF Done: -986.266444244 Eh
Zero-point correction 0.245001 Eh
Thermal correction to Energy 0.262877 Eh
Thermal correction to Enthalpy 0.263821 Eh
Thermal correction to Gibbs Free Energy 0.197062 Eh
Sum of electronic and zero-point Energies -986.021443 Eh
Sum of electronic and thermal Energies -986.003568 Eh
Sum of electronic and thermal Enthalpies -986.002623 Eh
Sum of electronic and thermal Free Energies -986.069382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2623 1.7963 -0.2231 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0416 -110.3527 -108.1919 2.0777 -5.6030 -0.4340

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