GENERAL INFO

Title: 000059908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 7
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: -987.437379482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -0.2597 -1.7385 1.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3674 -108.1070 -105.7807 5.3631 -2.8910 7.6687

JOB |

Energies

Energy Value Units
SCF Done: -987.437451264 Eh
Zero-point correction 0.263379 Eh
Thermal correction to Energy 0.283591 Eh
Thermal correction to Enthalpy 0.284535 Eh
Thermal correction to Gibbs Free Energy 0.209709 Eh
Sum of electronic and zero-point Energies -987.174072 Eh
Sum of electronic and thermal Energies -987.153860 Eh
Sum of electronic and thermal Enthalpies -987.152916 Eh
Sum of electronic and thermal Free Energies -987.227743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -0.1256 -1.7535 1.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3948 -112.3457 -102.9130 4.5217 1.0445 -6.7191

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