GENERAL INFO

Title: 000096192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64524
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: -1080.36565890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 -0.1949 0.4725 0.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0733 -118.4919 -111.9977 -1.9847 -6.8903 4.7958

JOB |

Energies

Energy Value Units
SCF Done: -1080.36566161 Eh
Zero-point correction 0.268798 Eh
Thermal correction to Energy 0.289740 Eh
Thermal correction to Enthalpy 0.290684 Eh
Thermal correction to Gibbs Free Energy 0.213616 Eh
Sum of electronic and zero-point Energies -1080.096863 Eh
Sum of electronic and thermal Energies -1080.075921 Eh
Sum of electronic and thermal Enthalpies -1080.074977 Eh
Sum of electronic and thermal Free Energies -1080.152046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -0.2014 0.4717 0.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1451 -118.6143 -111.7852 -1.9031 -6.6931 4.7055

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