GENERAL INFO

Title: 000044847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 6
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: -985.867764586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6703 -4.8447 2.0766 7.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2645 -112.0051 -112.7108 2.2390 0.6655 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -985.867749958 Eh
Zero-point correction 0.223657 Eh
Thermal correction to Energy 0.241872 Eh
Thermal correction to Enthalpy 0.242816 Eh
Thermal correction to Gibbs Free Energy 0.175540 Eh
Sum of electronic and zero-point Energies -985.644093 Eh
Sum of electronic and thermal Energies -985.625878 Eh
Sum of electronic and thermal Enthalpies -985.624934 Eh
Sum of electronic and thermal Free Energies -985.692210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5112 -5.1765 -1.5665 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3909 -112.1952 -112.7316 -1.1676 1.5312 0.0164

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