GENERAL INFO

Title: 000259139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O7
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: -1078.44092453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5117 -1.0431 0.9337 5.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7365 -121.3843 -113.8163 -8.3602 8.1348 0.4588

JOB |

Energies

Energy Value Units
SCF Done: -1078.44090628 Eh
Zero-point correction 0.246612 Eh
Thermal correction to Energy 0.264335 Eh
Thermal correction to Enthalpy 0.265280 Eh
Thermal correction to Gibbs Free Energy 0.200524 Eh
Sum of electronic and zero-point Energies -1078.194294 Eh
Sum of electronic and thermal Energies -1078.176571 Eh
Sum of electronic and thermal Enthalpies -1078.175627 Eh
Sum of electronic and thermal Free Energies -1078.240382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6129 -0.4895 0.7715 5.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9493 -118.3511 -114.5648 -9.6041 5.4119 -2.1516

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