GENERAL INFO

Title: 000171555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1001.58873835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2555 -3.3768 -0.9516 4.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5954 -130.4025 -122.0811 1.8882 0.0867 -8.8083

JOB |

Energies

Energy Value Units
SCF Done: -1001.58861566 Eh
Zero-point correction 0.271350 Eh
Thermal correction to Energy 0.289362 Eh
Thermal correction to Enthalpy 0.290306 Eh
Thermal correction to Gibbs Free Energy 0.226178 Eh
Sum of electronic and zero-point Energies -1001.317266 Eh
Sum of electronic and thermal Energies -1001.299254 Eh
Sum of electronic and thermal Enthalpies -1001.298309 Eh
Sum of electronic and thermal Free Energies -1001.362438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5405 3.1639 0.9659 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9136 -129.4849 -122.2317 -6.4748 -1.3977 -8.7012

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