GENERAL INFO

Title: 000128726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 7 O 5
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: -1225.19728580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4331 -1.1059 0.6350 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9236 -130.4912 -141.1676 25.9503 -4.1900 -5.2107

JOB |

Energies

Energy Value Units
SCF Done: -1225.19731959 Eh
Zero-point correction 0.310713 Eh
Thermal correction to Energy 0.334772 Eh
Thermal correction to Enthalpy 0.335716 Eh
Thermal correction to Gibbs Free Energy 0.251411 Eh
Sum of electronic and zero-point Energies -1224.886606 Eh
Sum of electronic and thermal Energies -1224.862548 Eh
Sum of electronic and thermal Enthalpies -1224.861603 Eh
Sum of electronic and thermal Free Energies -1224.945909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4141 0.6009 1.1654 2.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0793 -139.6453 -133.0018 21.2048 19.3699 6.4665

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