GENERAL INFO

Title: 000134135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -949.139276070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2782 -4.9251 -1.1811 6.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5487 -99.0782 -109.9415 -3.6704 0.5168 4.7830

JOB |

Energies

Energy Value Units
SCF Done: -949.139269523 Eh
Zero-point correction 0.240435 Eh
Thermal correction to Energy 0.259613 Eh
Thermal correction to Enthalpy 0.260557 Eh
Thermal correction to Gibbs Free Energy 0.192188 Eh
Sum of electronic and zero-point Energies -948.898835 Eh
Sum of electronic and thermal Energies -948.879656 Eh
Sum of electronic and thermal Enthalpies -948.878712 Eh
Sum of electronic and thermal Free Energies -948.947082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2919 -4.8251 -1.5106 6.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7011 -100.4269 -109.4002 -3.3416 0.6137 5.3968

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