GENERAL INFO

Title: 000041524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 3
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: -1025.76564253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0195 0.6715 -2.2418 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0360 -120.0882 -126.0615 -12.5977 -12.8454 -4.4076

JOB |

Energies

Energy Value Units
SCF Done: -1025.76561313 Eh
Zero-point correction 0.315138 Eh
Thermal correction to Energy 0.337075 Eh
Thermal correction to Enthalpy 0.338019 Eh
Thermal correction to Gibbs Free Energy 0.263497 Eh
Sum of electronic and zero-point Energies -1025.450475 Eh
Sum of electronic and thermal Energies -1025.428538 Eh
Sum of electronic and thermal Enthalpies -1025.427594 Eh
Sum of electronic and thermal Free Energies -1025.502116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 1.7321 -1.5698 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8839 -117.7804 -129.3577 -3.8151 -17.6575 0.6316

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