GENERAL INFO

Title: 000006049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 8
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: -1100.64532628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -2.3602 -0.0151 2.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6081 -97.3391 -119.6152 -0.0856 5.6053 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -1100.64533292 Eh
Zero-point correction 0.271420 Eh
Thermal correction to Energy 0.293871 Eh
Thermal correction to Enthalpy 0.294816 Eh
Thermal correction to Gibbs Free Energy 0.212979 Eh
Sum of electronic and zero-point Energies -1100.373913 Eh
Sum of electronic and thermal Energies -1100.351462 Eh
Sum of electronic and thermal Enthalpies -1100.350517 Eh
Sum of electronic and thermal Free Energies -1100.432354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.3603 -0.0026 2.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4968 -97.7342 -119.7272 0.0162 5.5246 -0.0091

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