GENERAL INFO

Title: 000065049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38719
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: -949.177911346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2722 -1.7770 0.3187 2.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2882 -102.4779 -104.7193 8.7800 4.2701 6.5359

JOB |

Energies

Energy Value Units
SCF Done: -949.178001674 Eh
Zero-point correction 0.246479 Eh
Thermal correction to Energy 0.263758 Eh
Thermal correction to Enthalpy 0.264702 Eh
Thermal correction to Gibbs Free Energy 0.201985 Eh
Sum of electronic and zero-point Energies -948.931523 Eh
Sum of electronic and thermal Energies -948.914244 Eh
Sum of electronic and thermal Enthalpies -948.913300 Eh
Sum of electronic and thermal Free Energies -948.976017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8134 2.2417 0.3282 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7245 -103.9043 -100.8637 -1.2241 -1.3818 7.2323

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