GENERAL INFO

Title: 000072476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 O 14
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: -1986.27580662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4891 -5.4074 -2.8937 7.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5529 -227.5356 -234.8843 -1.1987 -27.9609 -7.5260

JOB |

Energies

Energy Value Units
SCF Done: -1986.27580412 Eh
Zero-point correction 0.437586 Eh
Thermal correction to Energy 0.471530 Eh
Thermal correction to Enthalpy 0.472474 Eh
Thermal correction to Gibbs Free Energy 0.370411 Eh
Sum of electronic and zero-point Energies -1985.838218 Eh
Sum of electronic and thermal Energies -1985.804274 Eh
Sum of electronic and thermal Enthalpies -1985.803330 Eh
Sum of electronic and thermal Free Energies -1985.905393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2361 5.0040 2.3044 7.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6784 -239.8578 -227.6191 -23.6721 3.2656 4.4337

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