GENERAL INFO

Title: 000020041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15129
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: -911.928443260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3014 -1.8632 1.1011 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5414 -128.8453 -103.6471 -0.6884 1.8741 0.2709

JOB |

Energies

Energy Value Units
SCF Done: -911.928447653 Eh
Zero-point correction 0.243793 Eh
Thermal correction to Energy 0.261523 Eh
Thermal correction to Enthalpy 0.262467 Eh
Thermal correction to Gibbs Free Energy 0.196451 Eh
Sum of electronic and zero-point Energies -911.684654 Eh
Sum of electronic and thermal Energies -911.666925 Eh
Sum of electronic and thermal Enthalpies -911.665981 Eh
Sum of electronic and thermal Free Energies -911.731997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3154 -1.7921 1.1621 4.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2401 -128.8583 -103.6975 -1.0749 2.0887 0.5322

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