GENERAL INFO

Title: 000125407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76805
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: -1080.49009328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 0.6721 -2.4839 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2384 -121.6246 -119.8445 -21.6317 -6.8534 -5.8669

JOB |

Energies

Energy Value Units
SCF Done: -1080.49002847 Eh
Zero-point correction 0.268961 Eh
Thermal correction to Energy 0.289654 Eh
Thermal correction to Enthalpy 0.290598 Eh
Thermal correction to Gibbs Free Energy 0.217035 Eh
Sum of electronic and zero-point Energies -1080.221067 Eh
Sum of electronic and thermal Energies -1080.200374 Eh
Sum of electronic and thermal Enthalpies -1080.199430 Eh
Sum of electronic and thermal Free Energies -1080.272994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 -0.5070 -2.5222 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9021 -119.7868 -118.9195 -21.9739 5.8653 5.1041

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