GENERAL INFO

Title: 000092865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1025.55875610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 1.3606 3.6566 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4572 -106.9122 -119.1564 6.1513 -8.7651 0.6899

JOB |

Energies

Energy Value Units
SCF Done: -1025.55876311 Eh
Zero-point correction 0.269595 Eh
Thermal correction to Energy 0.290984 Eh
Thermal correction to Enthalpy 0.291928 Eh
Thermal correction to Gibbs Free Energy 0.213715 Eh
Sum of electronic and zero-point Energies -1025.289168 Eh
Sum of electronic and thermal Energies -1025.267779 Eh
Sum of electronic and thermal Enthalpies -1025.266835 Eh
Sum of electronic and thermal Free Energies -1025.345048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 -2.5703 2.9797 4.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5507 -108.2667 -117.2291 2.3810 11.1297 4.2009

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