GENERAL INFO

Title: 000193514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 5
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: -837.198676413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6442 3.7286 -3.2839 5.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0895 -100.4875 -87.3858 -8.4250 6.9991 5.8938

JOB |

Energies

Energy Value Units
SCF Done: -837.198685904 Eh
Zero-point correction 0.256801 Eh
Thermal correction to Energy 0.274902 Eh
Thermal correction to Enthalpy 0.275847 Eh
Thermal correction to Gibbs Free Energy 0.208865 Eh
Sum of electronic and zero-point Energies -836.941885 Eh
Sum of electronic and thermal Energies -836.923783 Eh
Sum of electronic and thermal Enthalpies -836.922839 Eh
Sum of electronic and thermal Free Energies -836.989821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4441 3.8622 3.1610 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1191 -101.9328 -86.7449 9.0713 6.0769 -5.6850

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