GENERAL INFO

Title: 000100098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -797.953822512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1584 -3.5213 -0.2540 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5490 -91.8377 -86.5613 -2.6539 1.0345 -0.4051

JOB |

Energies

Energy Value Units
SCF Done: -797.953824379 Eh
Zero-point correction 0.229230 Eh
Thermal correction to Energy 0.245775 Eh
Thermal correction to Enthalpy 0.246719 Eh
Thermal correction to Gibbs Free Energy 0.183582 Eh
Sum of electronic and zero-point Energies -797.724594 Eh
Sum of electronic and thermal Energies -797.708049 Eh
Sum of electronic and thermal Enthalpies -797.707105 Eh
Sum of electronic and thermal Free Energies -797.770242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4570 -3.2236 -0.3118 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0044 -91.5711 -86.2937 2.8722 0.9546 0.3827

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