GENERAL INFO

Title: 000249311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O5
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: -999.515485281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 4.0205 0.9289 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5595 -99.2268 -116.3624 25.4324 17.2883 -1.1525

JOB |

Energies

Energy Value Units
SCF Done: -999.515452159 Eh
Zero-point correction 0.240669 Eh
Thermal correction to Energy 0.259474 Eh
Thermal correction to Enthalpy 0.260418 Eh
Thermal correction to Gibbs Free Energy 0.190207 Eh
Sum of electronic and zero-point Energies -999.274783 Eh
Sum of electronic and thermal Energies -999.255978 Eh
Sum of electronic and thermal Enthalpies -999.255034 Eh
Sum of electronic and thermal Free Energies -999.325245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 -4.0808 0.7754 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5463 -105.2713 -112.8013 -29.5387 -4.6596 -7.7251

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