GENERAL INFO

Title: 000278195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O6
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: -1191.16206814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5654 -5.1652 -7.0816 9.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2007 -126.4957 -127.2922 12.9861 -8.8386 8.5142

JOB |

Energies

Energy Value Units
SCF Done: -1191.16202776 Eh
Zero-point correction 0.306441 Eh
Thermal correction to Energy 0.328679 Eh
Thermal correction to Enthalpy 0.329623 Eh
Thermal correction to Gibbs Free Energy 0.254494 Eh
Sum of electronic and zero-point Energies -1190.855587 Eh
Sum of electronic and thermal Energies -1190.833349 Eh
Sum of electronic and thermal Enthalpies -1190.832404 Eh
Sum of electronic and thermal Free Energies -1190.907534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8509 -6.3077 -5.9101 9.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2012 -124.4924 -130.3083 12.5322 -9.9532 7.4177

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