GENERAL INFO

Title: 000225224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O7
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: -1212.23296002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2783 1.7304 -2.0095 2.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1790 -143.2642 -126.2972 7.1380 -16.6503 -3.0912

JOB |

Energies

Energy Value Units
SCF Done: -1212.23294864 Eh
Zero-point correction 0.317332 Eh
Thermal correction to Energy 0.340213 Eh
Thermal correction to Enthalpy 0.341157 Eh
Thermal correction to Gibbs Free Energy 0.265237 Eh
Sum of electronic and zero-point Energies -1211.915616 Eh
Sum of electronic and thermal Energies -1211.892736 Eh
Sum of electronic and thermal Enthalpies -1211.891792 Eh
Sum of electronic and thermal Free Energies -1211.967712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0323 -0.1456 2.7535 2.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0887 -138.2763 -128.1238 6.1076 -13.8028 -8.8383

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