GENERAL INFO

Title: 000152069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 6
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: -1151.89201065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0984 -2.2934 -1.7509 8.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6101 -142.4354 -144.7028 14.2901 12.4265 -15.0548

JOB |

Energies

Energy Value Units
SCF Done: -1151.89204874 Eh
Zero-point correction 0.280186 Eh
Thermal correction to Energy 0.300153 Eh
Thermal correction to Enthalpy 0.301097 Eh
Thermal correction to Gibbs Free Energy 0.231750 Eh
Sum of electronic and zero-point Energies -1151.611863 Eh
Sum of electronic and thermal Energies -1151.591896 Eh
Sum of electronic and thermal Enthalpies -1151.590952 Eh
Sum of electronic and thermal Free Energies -1151.660299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4777 4.1895 -0.6632 8.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9855 -149.7114 -128.2109 -29.4310 3.6118 -1.3524

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