GENERAL INFO

Title: 000164551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 8
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.96933929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 1.0900 0.0336 1.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.6302 -226.0169 -218.7443 -0.3494 -25.1647 -0.1405

JOB |

Energies

Energy Value Units
SCF Done: -1097.96936545 Eh
Zero-point correction 0.220493 Eh
Thermal correction to Energy 0.241410 Eh
Thermal correction to Enthalpy 0.242354 Eh
Thermal correction to Gibbs Free Energy 0.165708 Eh
Sum of electronic and zero-point Energies -1097.748872 Eh
Sum of electronic and thermal Energies -1097.727955 Eh
Sum of electronic and thermal Enthalpies -1097.727011 Eh
Sum of electronic and thermal Free Energies -1097.803657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.9969 0.0084 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.9603 -226.7870 -215.4154 0.0002 3.6704 -0.0121

Report data Creative Commons License
This HTML file Creative Commons License