GENERAL INFO

Title: 000002933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 4
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: -923.103651580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9065 0.1338 1.5822 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5330 -104.5868 -107.8361 -11.2555 -2.0396 3.5136

JOB |

Energies

Energy Value Units
SCF Done: -923.103633770 Eh
Zero-point correction 0.215115 Eh
Thermal correction to Energy 0.231298 Eh
Thermal correction to Enthalpy 0.232242 Eh
Thermal correction to Gibbs Free Energy 0.169498 Eh
Sum of electronic and zero-point Energies -922.888519 Eh
Sum of electronic and thermal Energies -922.872336 Eh
Sum of electronic and thermal Enthalpies -922.871392 Eh
Sum of electronic and thermal Free Energies -922.934136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9213 -0.2376 -1.5522 2.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4879 -106.5885 -106.4653 10.3553 -3.9656 -3.7000

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