GENERAL INFO

Title: 000187187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111854
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: -837.096917520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4590 3.2021 -0.7135 4.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4585 -106.6860 -96.3625 9.4516 3.9542 6.7271

JOB |

Energies

Energy Value Units
SCF Done: -837.096936040 Eh
Zero-point correction 0.253589 Eh
Thermal correction to Energy 0.272824 Eh
Thermal correction to Enthalpy 0.273768 Eh
Thermal correction to Gibbs Free Energy 0.200191 Eh
Sum of electronic and zero-point Energies -836.843347 Eh
Sum of electronic and thermal Energies -836.824112 Eh
Sum of electronic and thermal Enthalpies -836.823168 Eh
Sum of electronic and thermal Free Energies -836.896745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6823 -2.7930 1.1703 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7382 -103.0272 -98.8635 -12.0123 -1.4725 8.2346

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