GENERAL INFO

Title: 000095995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 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: -1053.44521507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9767 2.0378 1.4150 9.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0708 -110.0764 -100.8792 -24.2328 25.2199 -10.2720

JOB |

Energies

Energy Value Units
SCF Done: -1053.44523514 Eh
Zero-point correction 0.235015 Eh
Thermal correction to Energy 0.252629 Eh
Thermal correction to Enthalpy 0.253573 Eh
Thermal correction to Gibbs Free Energy 0.189649 Eh
Sum of electronic and zero-point Energies -1053.210220 Eh
Sum of electronic and thermal Energies -1053.192606 Eh
Sum of electronic and thermal Enthalpies -1053.191662 Eh
Sum of electronic and thermal Free Energies -1053.255586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6231 2.3095 2.6548 9.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9155 -107.3709 -113.6796 -37.2470 15.7724 -5.7839

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