GENERAL INFO

Title: 000096622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -909.920420580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5849 -0.2245 4.2396 5.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7137 -96.7916 -99.6043 -0.5729 13.4026 -4.0887

JOB |

Energies

Energy Value Units
SCF Done: -909.920366785 Eh
Zero-point correction 0.218227 Eh
Thermal correction to Energy 0.234131 Eh
Thermal correction to Enthalpy 0.235075 Eh
Thermal correction to Gibbs Free Energy 0.174766 Eh
Sum of electronic and zero-point Energies -909.702139 Eh
Sum of electronic and thermal Energies -909.686236 Eh
Sum of electronic and thermal Enthalpies -909.685292 Eh
Sum of electronic and thermal Free Energies -909.745601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5140 0.2258 4.2987 5.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5720 -97.9075 -98.9225 2.1340 -12.0387 5.3541

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