GENERAL INFO

Title: 000096813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1080.42783857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5861 3.4694 2.2256 9.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2873 -129.0877 -126.0647 5.9971 2.6789 -6.3203

JOB |

Energies

Energy Value Units
SCF Done: -1080.42785751 Eh
Zero-point correction 0.270575 Eh
Thermal correction to Energy 0.291282 Eh
Thermal correction to Enthalpy 0.292226 Eh
Thermal correction to Gibbs Free Energy 0.219064 Eh
Sum of electronic and zero-point Energies -1080.157283 Eh
Sum of electronic and thermal Energies -1080.136576 Eh
Sum of electronic and thermal Enthalpies -1080.135632 Eh
Sum of electronic and thermal Free Energies -1080.208794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6646 -3.5025 1.8372 9.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1622 -130.2577 -125.1176 5.9503 -1.9142 6.1018

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