GENERAL INFO

Title: 000248226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O4
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: -1041.93045736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0669 1.1765 0.0140 1.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0703 -134.9241 -118.2097 9.0468 0.0371 -0.1365

JOB |

Energies

Energy Value Units
SCF Done: -1041.93045504 Eh
Zero-point correction 0.317402 Eh
Thermal correction to Energy 0.339869 Eh
Thermal correction to Enthalpy 0.340814 Eh
Thermal correction to Gibbs Free Energy 0.265413 Eh
Sum of electronic and zero-point Energies -1041.613053 Eh
Sum of electronic and thermal Energies -1041.590586 Eh
Sum of electronic and thermal Enthalpies -1041.589641 Eh
Sum of electronic and thermal Free Energies -1041.665042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0733 -1.1707 0.0053 1.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1529 -135.0173 -118.2085 -8.9403 0.0204 0.0400

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