GENERAL INFO

Title: 000272235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O3
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: -1119.12667944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2433 5.3783 3.3316 6.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8854 -123.2441 -140.2069 -6.9463 -3.0300 -6.0308

JOB |

Energies

Energy Value Units
SCF Done: -1119.12655971 Eh
Zero-point correction 0.338112 Eh
Thermal correction to Energy 0.360805 Eh
Thermal correction to Enthalpy 0.361749 Eh
Thermal correction to Gibbs Free Energy 0.285733 Eh
Sum of electronic and zero-point Energies -1118.788448 Eh
Sum of electronic and thermal Energies -1118.765755 Eh
Sum of electronic and thermal Enthalpies -1118.764811 Eh
Sum of electronic and thermal Free Energies -1118.840827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 -5.1744 -4.0087 6.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3839 -120.5809 -141.8832 4.8601 4.5023 -3.5495

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