GENERAL INFO

Title: 000090810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -715.778014842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3143 1.1818 0.6937 1.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5039 -68.2494 -65.5972 5.6698 -0.7965 4.1714

JOB |

Energies

Energy Value Units
SCF Done: -715.778014210 Eh
Zero-point correction 0.116101 Eh
Thermal correction to Energy 0.128767 Eh
Thermal correction to Enthalpy 0.129712 Eh
Thermal correction to Gibbs Free Energy 0.074216 Eh
Sum of electronic and zero-point Energies -715.661913 Eh
Sum of electronic and thermal Energies -715.649247 Eh
Sum of electronic and thermal Enthalpies -715.648303 Eh
Sum of electronic and thermal Free Energies -715.703799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2863 1.2255 -0.6264 1.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6467 -67.4070 -66.0399 -5.2199 -1.4745 -4.4769

Report data Creative Commons License
This HTML file Creative Commons License