GENERAL INFO

Title: 000097002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62615
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: -1080.42743078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9714 4.1907 -2.3607 9.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4657 -123.8626 -129.8673 -2.8742 5.0219 5.3243

JOB |

Energies

Energy Value Units
SCF Done: -1080.42743960 Eh
Zero-point correction 0.270646 Eh
Thermal correction to Energy 0.291506 Eh
Thermal correction to Enthalpy 0.292450 Eh
Thermal correction to Gibbs Free Energy 0.217443 Eh
Sum of electronic and zero-point Energies -1080.156793 Eh
Sum of electronic and thermal Energies -1080.135934 Eh
Sum of electronic and thermal Enthalpies -1080.134990 Eh
Sum of electronic and thermal Free Energies -1080.209996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9829 4.3289 -2.0521 9.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8380 -123.7727 -130.2670 -2.0193 5.1970 5.4551

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