GENERAL INFO

Title: 000061101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -795.485269213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0135 0.0069 0.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8137 -88.2456 -88.2052 0.0009 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -795.485267485 Eh
Zero-point correction 0.200734 Eh
Thermal correction to Energy 0.213193 Eh
Thermal correction to Enthalpy 0.214137 Eh
Thermal correction to Gibbs Free Energy 0.163308 Eh
Sum of electronic and zero-point Energies -795.284534 Eh
Sum of electronic and thermal Energies -795.272075 Eh
Sum of electronic and thermal Enthalpies -795.271131 Eh
Sum of electronic and thermal Free Energies -795.321960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0132 -0.0074 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8138 -88.2457 -88.2052 -0.0318 -0.0202 0.0024

Report data Creative Commons License
This HTML file Creative Commons License