GENERAL INFO

Title: 000257050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O4
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: -723.785782226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9592 4.7313 0.3413 4.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7253 -90.7517 -83.7004 3.4154 -2.2121 0.5016

JOB |

Energies

Energy Value Units
SCF Done: -723.785775646 Eh
Zero-point correction 0.245217 Eh
Thermal correction to Energy 0.261011 Eh
Thermal correction to Enthalpy 0.261955 Eh
Thermal correction to Gibbs Free Energy 0.201565 Eh
Sum of electronic and zero-point Energies -723.540558 Eh
Sum of electronic and thermal Energies -723.524764 Eh
Sum of electronic and thermal Enthalpies -723.523820 Eh
Sum of electronic and thermal Free Energies -723.584211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1100 -4.3343 0.4277 4.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2458 -93.0934 -83.5989 6.7115 1.4694 -0.5451

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