GENERAL INFO

Title: 000172924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -834.995297059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3103 0.1116 -1.8930 1.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0963 -102.5467 -85.0999 -7.2558 18.5208 -4.2283

JOB |

Energies

Energy Value Units
SCF Done: -834.995326814 Eh
Zero-point correction 0.226592 Eh
Thermal correction to Energy 0.243795 Eh
Thermal correction to Enthalpy 0.244739 Eh
Thermal correction to Gibbs Free Energy 0.180343 Eh
Sum of electronic and zero-point Energies -834.768735 Eh
Sum of electronic and thermal Energies -834.751532 Eh
Sum of electronic and thermal Enthalpies -834.750588 Eh
Sum of electronic and thermal Free Energies -834.814984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 -0.8971 1.6989 1.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5732 -99.7268 -94.7878 11.1556 -11.1036 -5.8714

Report data Creative Commons License
This HTML file Creative Commons License