GENERAL INFO

Title: 000253837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O2
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: -772.803914133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7657 3.4780 -0.0285 13.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1706 -85.6889 -89.5889 -2.1937 16.8986 -2.0950

JOB |

Energies

Energy Value Units
SCF Done: -772.803973952 Eh
Zero-point correction 0.206416 Eh
Thermal correction to Energy 0.220765 Eh
Thermal correction to Enthalpy 0.221710 Eh
Thermal correction to Gibbs Free Energy 0.163989 Eh
Sum of electronic and zero-point Energies -772.597558 Eh
Sum of electronic and thermal Energies -772.583209 Eh
Sum of electronic and thermal Enthalpies -772.582264 Eh
Sum of electronic and thermal Free Energies -772.639985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0555 2.0984 -0.4650 13.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1783 -85.8463 -89.7987 3.6265 17.1611 -4.2094

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