GENERAL INFO

Title: 000123395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91384
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: -1100.67019390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -3.9458 0.0068 3.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5183 -104.0893 -127.2034 -0.0018 1.3011 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -1100.67017149 Eh
Zero-point correction 0.272272 Eh
Thermal correction to Energy 0.295084 Eh
Thermal correction to Enthalpy 0.296028 Eh
Thermal correction to Gibbs Free Energy 0.214591 Eh
Sum of electronic and zero-point Energies -1100.397900 Eh
Sum of electronic and thermal Energies -1100.375088 Eh
Sum of electronic and thermal Enthalpies -1100.374144 Eh
Sum of electronic and thermal Free Energies -1100.455581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.9458 0.0008 3.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4137 -103.8737 -127.3107 -0.0033 0.9272 0.0061

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