GENERAL INFO

Title: 000023193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 9
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: -1499.89777268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2184 -7.6758 -2.0444 8.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2702 -162.2549 -157.0071 -34.4094 -21.1428 2.9559

JOB |

Energies

Energy Value Units
SCF Done: -1499.89778816 Eh
Zero-point correction 0.375559 Eh
Thermal correction to Energy 0.405697 Eh
Thermal correction to Enthalpy 0.406641 Eh
Thermal correction to Gibbs Free Energy 0.307799 Eh
Sum of electronic and zero-point Energies -1499.522229 Eh
Sum of electronic and thermal Energies -1499.492091 Eh
Sum of electronic and thermal Enthalpies -1499.491147 Eh
Sum of electronic and thermal Free Energies -1499.589989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9613 7.8278 2.8842 8.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7210 -172.0648 -160.6442 32.4033 24.4667 -3.7691

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