GENERAL INFO

Title: 000181591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -911.128339642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9392 1.7236 1.8090 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1562 -101.1763 -96.8345 0.8358 12.6369 -3.7423

JOB |

Energies

Energy Value Units
SCF Done: -911.128335587 Eh
Zero-point correction 0.239649 Eh
Thermal correction to Energy 0.256821 Eh
Thermal correction to Enthalpy 0.257765 Eh
Thermal correction to Gibbs Free Energy 0.194220 Eh
Sum of electronic and zero-point Energies -910.888687 Eh
Sum of electronic and thermal Energies -910.871515 Eh
Sum of electronic and thermal Enthalpies -910.870571 Eh
Sum of electronic and thermal Free Energies -910.934115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 -2.4797 -0.8019 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3994 -102.6869 -96.9729 12.1926 -4.2823 -4.6865

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