GENERAL INFO

Title: 000182968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 7
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: -1457.72884563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4864 -7.3629 1.0413 7.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2783 -130.5562 -171.7427 4.6046 -6.4813 -4.6054

JOB |

Energies

Energy Value Units
SCF Done: -1457.72890463 Eh
Zero-point correction 0.359416 Eh
Thermal correction to Energy 0.386268 Eh
Thermal correction to Enthalpy 0.387212 Eh
Thermal correction to Gibbs Free Energy 0.301888 Eh
Sum of electronic and zero-point Energies -1457.369488 Eh
Sum of electronic and thermal Energies -1457.342636 Eh
Sum of electronic and thermal Enthalpies -1457.341692 Eh
Sum of electronic and thermal Free Energies -1457.427016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3704 -7.4291 -0.4531 7.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6085 -131.6313 -172.5686 6.4521 -4.6060 4.1599

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