GENERAL INFO

Title: 000129795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66976
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: -837.196886925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 1.3395 -3.0578 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8876 -90.4867 -108.2838 3.9131 -1.6728 1.5750

JOB |

Energies

Energy Value Units
SCF Done: -837.196830374 Eh
Zero-point correction 0.256433 Eh
Thermal correction to Energy 0.275023 Eh
Thermal correction to Enthalpy 0.275967 Eh
Thermal correction to Gibbs Free Energy 0.204736 Eh
Sum of electronic and zero-point Energies -836.940398 Eh
Sum of electronic and thermal Energies -836.921807 Eh
Sum of electronic and thermal Enthalpies -836.920863 Eh
Sum of electronic and thermal Free Energies -836.992095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -1.6625 -2.8951 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4389 -91.6208 -107.8419 2.6072 2.6411 -3.5311

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