GENERAL INFO

Title: 000274081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O6
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: -1437.86770480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 1.2664 -2.3144 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3884 -196.6413 -163.6083 13.4901 -8.2310 10.4763

JOB |

Energies

Energy Value Units
SCF Done: -1437.86770219 Eh
Zero-point correction 0.376030 Eh
Thermal correction to Energy 0.402045 Eh
Thermal correction to Enthalpy 0.402989 Eh
Thermal correction to Gibbs Free Energy 0.318185 Eh
Sum of electronic and zero-point Energies -1437.491672 Eh
Sum of electronic and thermal Energies -1437.465657 Eh
Sum of electronic and thermal Enthalpies -1437.464713 Eh
Sum of electronic and thermal Free Energies -1437.549518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1223 -1.3479 2.3161 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3184 -197.9372 -163.5592 -6.1667 7.4597 11.2543

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