GENERAL INFO

Title: 000298359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O5
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: -1000.55139649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3234 2.6088 -4.2167 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6204 -112.6219 -102.9260 0.5056 -3.8258 -8.5365

JOB |

Energies

Energy Value Units
SCF Done: -1000.55136537 Eh
Zero-point correction 0.260872 Eh
Thermal correction to Energy 0.280759 Eh
Thermal correction to Enthalpy 0.281703 Eh
Thermal correction to Gibbs Free Energy 0.212016 Eh
Sum of electronic and zero-point Energies -1000.290493 Eh
Sum of electronic and thermal Energies -1000.270606 Eh
Sum of electronic and thermal Enthalpies -1000.269662 Eh
Sum of electronic and thermal Free Energies -1000.339349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 4.9593 -0.5823 5.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3325 -97.4194 -117.3528 -3.4466 -0.8937 -0.9233

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