GENERAL INFO

Title: 000203432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.591715713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0129 -4.3971 2.5335 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2631 -69.4328 -70.9501 5.3923 2.6266 -1.0865

JOB |

Energies

Energy Value Units
SCF Done: -682.591742488 Eh
Zero-point correction 0.184135 Eh
Thermal correction to Energy 0.197774 Eh
Thermal correction to Enthalpy 0.198718 Eh
Thermal correction to Gibbs Free Energy 0.143332 Eh
Sum of electronic and zero-point Energies -682.407608 Eh
Sum of electronic and thermal Energies -682.393968 Eh
Sum of electronic and thermal Enthalpies -682.393024 Eh
Sum of electronic and thermal Free Energies -682.448411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3776 -3.8413 2.7911 5.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3825 -70.9764 -70.9319 4.8184 2.6788 -0.5737

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