GENERAL INFO

Title: 000078706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 3
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: -583.835228097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8094 1.4687 -3.3979 7.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4587 -62.5479 -64.2104 -2.6456 -5.8692 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -583.835198622 Eh
Zero-point correction 0.130416 Eh
Thermal correction to Energy 0.140626 Eh
Thermal correction to Enthalpy 0.141570 Eh
Thermal correction to Gibbs Free Energy 0.093260 Eh
Sum of electronic and zero-point Energies -583.704783 Eh
Sum of electronic and thermal Energies -583.694573 Eh
Sum of electronic and thermal Enthalpies -583.693629 Eh
Sum of electronic and thermal Free Energies -583.741939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8467 1.4658 3.3237 7.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2200 -62.4639 -64.5610 2.5859 -5.4049 0.3771

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