GENERAL INFO

Title: 000198383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119429
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: -1080.46703165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 0.0250 -3.8550 3.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6216 -108.9566 -129.7037 -0.0417 -0.1997 0.0980

JOB |

Energies

Energy Value Units
SCF Done: -1080.46698843 Eh
Zero-point correction 0.272148 Eh
Thermal correction to Energy 0.292298 Eh
Thermal correction to Enthalpy 0.293242 Eh
Thermal correction to Gibbs Free Energy 0.220011 Eh
Sum of electronic and zero-point Energies -1080.194841 Eh
Sum of electronic and thermal Energies -1080.174691 Eh
Sum of electronic and thermal Enthalpies -1080.173746 Eh
Sum of electronic and thermal Free Energies -1080.246978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.0068 -3.8556 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7942 -108.7875 -129.3145 0.1730 0.1165 0.0711

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