GENERAL INFO

Title: 000260345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O6
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: -949.178611857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9521 -1.3119 -0.7370 4.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0230 -118.7482 -107.6432 -3.9297 2.3371 -6.6289

JOB |

Energies

Energy Value Units
SCF Done: -949.178610064 Eh
Zero-point correction 0.247058 Eh
Thermal correction to Energy 0.264145 Eh
Thermal correction to Enthalpy 0.265089 Eh
Thermal correction to Gibbs Free Energy 0.201436 Eh
Sum of electronic and zero-point Energies -948.931553 Eh
Sum of electronic and thermal Energies -948.914466 Eh
Sum of electronic and thermal Enthalpies -948.913521 Eh
Sum of electronic and thermal Free Energies -948.977175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0045 -1.2936 -0.4232 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2932 -120.9664 -105.4075 -3.5439 3.0606 -3.7569

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