GENERAL INFO

Title: 000252165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O3
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: -964.503702090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8909 2.5209 -0.3895 3.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9107 -106.7587 -115.6088 3.4388 7.8073 0.4086

JOB |

Energies

Energy Value Units
SCF Done: -964.503665402 Eh
Zero-point correction 0.269021 Eh
Thermal correction to Energy 0.289016 Eh
Thermal correction to Enthalpy 0.289960 Eh
Thermal correction to Gibbs Free Energy 0.218796 Eh
Sum of electronic and zero-point Energies -964.234644 Eh
Sum of electronic and thermal Energies -964.214649 Eh
Sum of electronic and thermal Enthalpies -964.213705 Eh
Sum of electronic and thermal Free Energies -964.284869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1597 -2.0108 1.1705 3.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9888 -109.4756 -117.4966 -4.5996 -5.7633 -2.6071

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