GENERAL INFO

Title: 000152809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 10
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: -1325.64790857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9928 1.7024 1.4716 2.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2775 -157.2482 -137.3442 0.3746 8.1003 -2.6709

JOB |

Energies

Energy Value Units
SCF Done: -1325.64799776 Eh
Zero-point correction 0.270836 Eh
Thermal correction to Energy 0.293704 Eh
Thermal correction to Enthalpy 0.294649 Eh
Thermal correction to Gibbs Free Energy 0.217344 Eh
Sum of electronic and zero-point Energies -1325.377162 Eh
Sum of electronic and thermal Energies -1325.354293 Eh
Sum of electronic and thermal Enthalpies -1325.353349 Eh
Sum of electronic and thermal Free Energies -1325.430654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2494 1.5847 -1.4070 2.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6460 -158.3841 -136.8296 -6.0400 5.8389 2.6011

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