GENERAL INFO

Title: 000092887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 6
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: -949.175189826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 1.5616 -1.9022 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4999 -93.1424 -97.7498 15.0587 10.0944 -1.8577

JOB |

Energies

Energy Value Units
SCF Done: -949.175187078 Eh
Zero-point correction 0.246303 Eh
Thermal correction to Energy 0.263874 Eh
Thermal correction to Enthalpy 0.264818 Eh
Thermal correction to Gibbs Free Energy 0.200716 Eh
Sum of electronic and zero-point Energies -948.928884 Eh
Sum of electronic and thermal Energies -948.911313 Eh
Sum of electronic and thermal Enthalpies -948.910369 Eh
Sum of electronic and thermal Free Energies -948.974471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2618 1.3979 2.0543 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8232 -94.5762 -97.7217 -17.3164 8.0284 2.1994

Report data Creative Commons License
This HTML file Creative Commons License