GENERAL INFO

Title: 000003975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 7 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: -1567.23832455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3491 -2.4087 -0.9249 5.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2662 -156.4070 -174.9972 -29.3801 -5.1436 -2.3499

JOB |

Energies

Energy Value Units
SCF Done: -1567.23834021 Eh
Zero-point correction 0.372143 Eh
Thermal correction to Energy 0.402564 Eh
Thermal correction to Enthalpy 0.403508 Eh
Thermal correction to Gibbs Free Energy 0.303665 Eh
Sum of electronic and zero-point Energies -1566.866198 Eh
Sum of electronic and thermal Energies -1566.835776 Eh
Sum of electronic and thermal Enthalpies -1566.834832 Eh
Sum of electronic and thermal Free Energies -1566.934675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3718 2.0475 -1.4904 5.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9142 -157.1907 -174.8906 -28.0374 12.2220 -2.2463

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