GENERAL INFO

Title: 000250690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O4
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: -762.029713843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7902 1.7529 -0.3388 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9635 -85.3753 -98.8299 -0.1101 7.0228 9.1728

JOB |

Energies

Energy Value Units
SCF Done: -762.029692775 Eh
Zero-point correction 0.254742 Eh
Thermal correction to Energy 0.269770 Eh
Thermal correction to Enthalpy 0.270714 Eh
Thermal correction to Gibbs Free Energy 0.211728 Eh
Sum of electronic and zero-point Energies -761.774950 Eh
Sum of electronic and thermal Energies -761.759923 Eh
Sum of electronic and thermal Enthalpies -761.758979 Eh
Sum of electronic and thermal Free Energies -761.817965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3633 0.0117 1.3972 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3231 -95.0005 -87.5792 -10.1696 -1.6092 -7.5633

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