GENERAL INFO

Title: 000077723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55635
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: -985.962478507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2327 0.6242 1.4819 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2616 -128.1991 -109.0483 -0.2469 -6.0242 7.3324

JOB |

Energies

Energy Value Units
SCF Done: -985.962483856 Eh
Zero-point correction 0.225417 Eh
Thermal correction to Energy 0.243804 Eh
Thermal correction to Enthalpy 0.244748 Eh
Thermal correction to Gibbs Free Energy 0.177836 Eh
Sum of electronic and zero-point Energies -985.737067 Eh
Sum of electronic and thermal Energies -985.718680 Eh
Sum of electronic and thermal Enthalpies -985.717736 Eh
Sum of electronic and thermal Free Energies -985.784648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3110 -0.5531 -1.3869 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6864 -128.3235 -109.7722 -0.7508 4.9290 6.9463

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