GENERAL INFO

Title: 000277751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O10
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: -1374.78339895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3051 -0.8663 -5.1269 6.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9310 -156.6695 -145.0651 0.0603 -2.8397 8.8265

JOB |

Energies

Energy Value Units
SCF Done: -1374.78346058 Eh
Zero-point correction 0.253952 Eh
Thermal correction to Energy 0.278293 Eh
Thermal correction to Enthalpy 0.279237 Eh
Thermal correction to Gibbs Free Energy 0.195144 Eh
Sum of electronic and zero-point Energies -1374.529509 Eh
Sum of electronic and thermal Energies -1374.505168 Eh
Sum of electronic and thermal Enthalpies -1374.504223 Eh
Sum of electronic and thermal Free Energies -1374.588317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1007 -0.0268 -5.3237 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1818 -159.4805 -143.0051 0.1181 -1.5430 6.1377

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