GENERAL INFO

Title: 000139160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71488
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: -985.873814286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6836 -0.0678 0.3993 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7174 -136.4859 -107.8847 2.1523 0.2473 -5.6496

JOB |

Energies

Energy Value Units
SCF Done: -985.873768419 Eh
Zero-point correction 0.225119 Eh
Thermal correction to Energy 0.242843 Eh
Thermal correction to Enthalpy 0.243787 Eh
Thermal correction to Gibbs Free Energy 0.177728 Eh
Sum of electronic and zero-point Energies -985.648649 Eh
Sum of electronic and thermal Energies -985.630925 Eh
Sum of electronic and thermal Enthalpies -985.629981 Eh
Sum of electronic and thermal Free Energies -985.696041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6945 -0.0077 -0.2127 5.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1112 -137.5279 -106.8748 -2.3599 0.0283 0.9220

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