GENERAL INFO

Title: 000218440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O5
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: -1112.39864929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 2.2648 0.6610 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1052 -130.1547 -128.5207 -8.6949 -0.6621 3.3946

JOB |

Energies

Energy Value Units
SCF Done: -1112.39864418 Eh
Zero-point correction 0.233139 Eh
Thermal correction to Energy 0.253185 Eh
Thermal correction to Enthalpy 0.254130 Eh
Thermal correction to Gibbs Free Energy 0.181080 Eh
Sum of electronic and zero-point Energies -1112.165506 Eh
Sum of electronic and thermal Energies -1112.145459 Eh
Sum of electronic and thermal Enthalpies -1112.144515 Eh
Sum of electronic and thermal Free Energies -1112.217564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 2.2352 -0.7569 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0285 -130.6510 -128.2984 9.0090 -1.2257 -3.1377

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