GENERAL INFO

Title: 000121698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1024.31384976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8580 2.0014 2.9326 5.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5272 -106.2224 -106.9077 -11.9984 -10.2690 9.8621

JOB |

Energies

Energy Value Units
SCF Done: -1024.31387338 Eh
Zero-point correction 0.250629 Eh
Thermal correction to Energy 0.268929 Eh
Thermal correction to Enthalpy 0.269873 Eh
Thermal correction to Gibbs Free Energy 0.203883 Eh
Sum of electronic and zero-point Energies -1024.063245 Eh
Sum of electronic and thermal Energies -1024.044944 Eh
Sum of electronic and thermal Enthalpies -1024.044000 Eh
Sum of electronic and thermal Free Energies -1024.109991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5069 2.3503 -3.1092 5.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6099 -105.2990 -105.9804 5.3750 -7.8329 -10.8079

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