GENERAL INFO

Title: 000149476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1023.23751481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1045 -2.2576 1.1421 4.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7189 -105.8604 -108.1646 5.7442 2.3804 -0.5328

JOB |

Energies

Energy Value Units
SCF Done: -1023.23742128 Eh
Zero-point correction 0.239586 Eh
Thermal correction to Energy 0.258436 Eh
Thermal correction to Enthalpy 0.259380 Eh
Thermal correction to Gibbs Free Energy 0.190922 Eh
Sum of electronic and zero-point Energies -1022.997835 Eh
Sum of electronic and thermal Energies -1022.978985 Eh
Sum of electronic and thermal Enthalpies -1022.978041 Eh
Sum of electronic and thermal Free Energies -1023.046500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1752 -2.0469 1.3291 4.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3306 -106.0308 -108.3929 5.1818 1.9841 -0.7410

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