GENERAL INFO

Title: 000134129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67940
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: -1025.53246646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8525 -3.9253 -7.3469 9.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0204 -111.2434 -111.8868 4.7638 1.9728 -1.0752

JOB |

Energies

Energy Value Units
SCF Done: -1025.53249885 Eh
Zero-point correction 0.267357 Eh
Thermal correction to Energy 0.289281 Eh
Thermal correction to Enthalpy 0.290225 Eh
Thermal correction to Gibbs Free Energy 0.213422 Eh
Sum of electronic and zero-point Energies -1025.265142 Eh
Sum of electronic and thermal Energies -1025.243218 Eh
Sum of electronic and thermal Enthalpies -1025.242274 Eh
Sum of electronic and thermal Free Energies -1025.319077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8412 -3.9132 -7.9287 9.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6141 -110.9724 -111.7386 3.0533 1.4431 -1.3139

Report data Creative Commons License
This HTML file Creative Commons License