GENERAL INFO

Title: 000285676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179121
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: -964.453438581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2816 -1.5021 -3.2272 3.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6827 -114.4108 -117.7416 9.0031 -5.1666 -4.5074

JOB |

Energies

Energy Value Units
SCF Done: -964.453375019 Eh
Zero-point correction 0.273003 Eh
Thermal correction to Energy 0.290627 Eh
Thermal correction to Enthalpy 0.291571 Eh
Thermal correction to Gibbs Free Energy 0.225291 Eh
Sum of electronic and zero-point Energies -964.180372 Eh
Sum of electronic and thermal Energies -964.162748 Eh
Sum of electronic and thermal Enthalpies -964.161804 Eh
Sum of electronic and thermal Free Energies -964.228084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 -1.8440 -3.2153 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2300 -117.1445 -115.7425 7.9692 -6.0958 -4.6319

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