GENERAL INFO

Title: 000025430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17544
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: -834.760877125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4583 -4.2571 1.0622 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2013 -93.3854 -92.4526 3.9361 -1.4609 -0.3181

JOB |

Energies

Energy Value Units
SCF Done: -834.760881530 Eh
Zero-point correction 0.223137 Eh
Thermal correction to Energy 0.240394 Eh
Thermal correction to Enthalpy 0.241338 Eh
Thermal correction to Gibbs Free Energy 0.175516 Eh
Sum of electronic and zero-point Energies -834.537745 Eh
Sum of electronic and thermal Energies -834.520488 Eh
Sum of electronic and thermal Enthalpies -834.519543 Eh
Sum of electronic and thermal Free Energies -834.585365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7460 -4.0767 1.0634 5.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8653 -94.3274 -92.4336 4.1758 -1.2886 -0.2111

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