GENERAL INFO

Title: 000259581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O6
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: -962.673349911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3943 4.9194 1.6310 9.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8057 -111.3130 -105.3582 9.7580 -5.3967 3.0387

JOB |

Energies

Energy Value Units
SCF Done: -962.673346862 Eh
Zero-point correction 0.186889 Eh
Thermal correction to Energy 0.203483 Eh
Thermal correction to Enthalpy 0.204427 Eh
Thermal correction to Gibbs Free Energy 0.140230 Eh
Sum of electronic and zero-point Energies -962.486458 Eh
Sum of electronic and thermal Energies -962.469864 Eh
Sum of electronic and thermal Enthalpies -962.468919 Eh
Sum of electronic and thermal Free Energies -962.533117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1245 -3.1324 -2.3917 9.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3328 -113.6924 -105.1173 -9.7555 -2.1537 -3.9959

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