GENERAL INFO

Title: 000161466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6 O 8
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: -1512.06635255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7824 0.3681 0.0354 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4533 -182.3061 -163.9675 -19.0935 -22.0098 10.9156

JOB |

Energies

Energy Value Units
SCF Done: -1512.06626324 Eh
Zero-point correction 0.368791 Eh
Thermal correction to Energy 0.397779 Eh
Thermal correction to Enthalpy 0.398723 Eh
Thermal correction to Gibbs Free Energy 0.303622 Eh
Sum of electronic and zero-point Energies -1511.697472 Eh
Sum of electronic and thermal Energies -1511.668484 Eh
Sum of electronic and thermal Enthalpies -1511.667540 Eh
Sum of electronic and thermal Free Energies -1511.762641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8023 0.1591 -0.2035 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2573 -187.0660 -160.5455 -1.1849 -27.6306 6.3753

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