GENERAL INFO

Title: 000195944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 8
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: -1249.19668592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0658 -0.6495 2.5648 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3462 -149.7321 -132.8617 15.5320 -1.7324 -10.5991

JOB |

Energies

Energy Value Units
SCF Done: -1249.19659971 Eh
Zero-point correction 0.308463 Eh
Thermal correction to Energy 0.333505 Eh
Thermal correction to Enthalpy 0.334449 Eh
Thermal correction to Gibbs Free Energy 0.250417 Eh
Sum of electronic and zero-point Energies -1248.888136 Eh
Sum of electronic and thermal Energies -1248.863095 Eh
Sum of electronic and thermal Enthalpies -1248.862151 Eh
Sum of electronic and thermal Free Energies -1248.946183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 -0.5240 2.6408 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7662 -154.1821 -127.7921 12.3515 8.3111 -0.5087

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