GENERAL INFO

Title: 000131454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 5 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: -1534.04525722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5817 -10.5661 5.7339 15.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6599 -177.2017 -173.1695 38.9291 -11.7803 2.6486

JOB |

Energies

Energy Value Units
SCF Done: -1534.04518695 Eh
Zero-point correction 0.387593 Eh
Thermal correction to Energy 0.415740 Eh
Thermal correction to Enthalpy 0.416684 Eh
Thermal correction to Gibbs Free Energy 0.327587 Eh
Sum of electronic and zero-point Energies -1533.657594 Eh
Sum of electronic and thermal Energies -1533.629447 Eh
Sum of electronic and thermal Enthalpies -1533.628503 Eh
Sum of electronic and thermal Free Energies -1533.717600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0798 -11.0831 5.5727 15.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8688 -180.6558 -173.3197 43.4830 -12.4869 3.0370

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