GENERAL INFO

Title: 000152743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -1042.54994180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5153 -2.6715 -1.6569 3.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1217 -112.6482 -122.1851 -21.8371 -6.9064 3.5526

JOB |

Energies

Energy Value Units
SCF Done: -1042.54993705 Eh
Zero-point correction 0.269172 Eh
Thermal correction to Energy 0.288079 Eh
Thermal correction to Enthalpy 0.289024 Eh
Thermal correction to Gibbs Free Energy 0.220636 Eh
Sum of electronic and zero-point Energies -1042.280765 Eh
Sum of electronic and thermal Energies -1042.261858 Eh
Sum of electronic and thermal Enthalpies -1042.260913 Eh
Sum of electronic and thermal Free Energies -1042.329301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4969 2.6643 -1.6740 3.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9801 -112.1465 -122.4881 -21.5374 7.1440 -3.2750

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