GENERAL INFO

Title: 000029830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 5 O 10
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: -1179.69726851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7912 2.8301 3.9285 5.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8887 -119.6093 -106.4578 -10.9154 1.4320 -1.2356

JOB |

Energies

Energy Value Units
SCF Done: -1179.69718469 Eh
Zero-point correction 0.134857 Eh
Thermal correction to Energy 0.153646 Eh
Thermal correction to Enthalpy 0.154591 Eh
Thermal correction to Gibbs Free Energy 0.083300 Eh
Sum of electronic and zero-point Energies -1179.562328 Eh
Sum of electronic and thermal Energies -1179.543538 Eh
Sum of electronic and thermal Enthalpies -1179.542594 Eh
Sum of electronic and thermal Free Energies -1179.613885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7970 -2.0555 -4.3801 5.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7620 -117.9907 -107.7421 10.9809 0.6614 -3.9239

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