GENERAL INFO

Title: 000263449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O7
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: -1304.23184169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6649 -4.1797 2.5106 5.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9851 -138.9690 -148.8864 11.1465 17.6301 -6.3716

JOB |

Energies

Energy Value Units
SCF Done: -1304.23179065 Eh
Zero-point correction 0.315434 Eh
Thermal correction to Energy 0.339979 Eh
Thermal correction to Enthalpy 0.340923 Eh
Thermal correction to Gibbs Free Energy 0.258360 Eh
Sum of electronic and zero-point Energies -1303.916357 Eh
Sum of electronic and thermal Energies -1303.891812 Eh
Sum of electronic and thermal Enthalpies -1303.890867 Eh
Sum of electronic and thermal Free Energies -1303.973430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6760 4.8579 0.3344 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3489 -135.5989 -148.0611 2.4096 -15.4230 -0.1268

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