GENERAL INFO

Title: 000080194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -911.888640450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9266 2.3071 1.6544 6.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4343 -116.2778 -102.8393 -4.1325 -4.5550 -2.2403

JOB |

Energies

Energy Value Units
SCF Done: -911.888659945 Eh
Zero-point correction 0.242807 Eh
Thermal correction to Energy 0.260856 Eh
Thermal correction to Enthalpy 0.261800 Eh
Thermal correction to Gibbs Free Energy 0.197269 Eh
Sum of electronic and zero-point Energies -911.645853 Eh
Sum of electronic and thermal Energies -911.627804 Eh
Sum of electronic and thermal Enthalpies -911.626860 Eh
Sum of electronic and thermal Free Energies -911.691391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3411 -0.9724 -1.4218 6.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9540 -116.6135 -104.8626 3.1053 5.0726 -5.4131

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