GENERAL INFO

Title: 000135787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -908.698952190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1049 2.4921 -2.0696 3.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4040 -108.8354 -95.6960 3.1751 -2.2134 -0.9673

JOB |

Energies

Energy Value Units
SCF Done: -908.698966778 Eh
Zero-point correction 0.193052 Eh
Thermal correction to Energy 0.209682 Eh
Thermal correction to Enthalpy 0.210626 Eh
Thermal correction to Gibbs Free Energy 0.147244 Eh
Sum of electronic and zero-point Energies -908.505915 Eh
Sum of electronic and thermal Energies -908.489285 Eh
Sum of electronic and thermal Enthalpies -908.488340 Eh
Sum of electronic and thermal Free Energies -908.551723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2899 -2.3004 -2.1811 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0620 -108.4507 -95.9579 3.3174 2.3719 0.1238

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