GENERAL INFO

Title: 000069119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -891.410803976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6187 2.8901 -2.4326 6.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7014 -87.5461 -100.0331 -1.8031 4.7732 6.6956

JOB |

Energies

Energy Value Units
SCF Done: -891.410771094 Eh
Zero-point correction 0.181231 Eh
Thermal correction to Energy 0.197972 Eh
Thermal correction to Enthalpy 0.198916 Eh
Thermal correction to Gibbs Free Energy 0.134527 Eh
Sum of electronic and zero-point Energies -891.229540 Eh
Sum of electronic and thermal Energies -891.212799 Eh
Sum of electronic and thermal Enthalpies -891.211855 Eh
Sum of electronic and thermal Free Energies -891.276244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6823 -3.1211 -1.9521 6.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4833 -87.6745 -100.3749 -1.1296 -5.0369 -7.0767

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