GENERAL INFO

Title: 000290270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O5
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: -799.101808542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6776 5.1609 -0.4596 5.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4599 -93.9598 -90.8864 -9.1001 8.6947 -0.7744

JOB |

Energies

Energy Value Units
SCF Done: -799.101843551 Eh
Zero-point correction 0.253292 Eh
Thermal correction to Energy 0.269535 Eh
Thermal correction to Enthalpy 0.270479 Eh
Thermal correction to Gibbs Free Energy 0.209603 Eh
Sum of electronic and zero-point Energies -798.848552 Eh
Sum of electronic and thermal Energies -798.832309 Eh
Sum of electronic and thermal Enthalpies -798.831365 Eh
Sum of electronic and thermal Free Energies -798.892240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7381 -5.1725 -0.0153 5.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3124 -93.3186 -91.4435 -10.1632 -7.3560 0.4502

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