GENERAL INFO

Title: 000044138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -758.602349702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 2.5472 -0.7626 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8864 -80.6470 -85.0163 10.6887 6.8945 -7.1337

JOB |

Energies

Energy Value Units
SCF Done: -758.602365950 Eh
Zero-point correction 0.197589 Eh
Thermal correction to Energy 0.213493 Eh
Thermal correction to Enthalpy 0.214437 Eh
Thermal correction to Gibbs Free Energy 0.152277 Eh
Sum of electronic and zero-point Energies -758.404777 Eh
Sum of electronic and thermal Energies -758.388873 Eh
Sum of electronic and thermal Enthalpies -758.387929 Eh
Sum of electronic and thermal Free Energies -758.450089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7465 -2.4527 -0.6502 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3252 -82.2631 -83.2318 11.2983 -6.6334 6.5447

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