GENERAL INFO

Title: 000267073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N4O2P
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: -1291.15858378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9763 -3.3472 -2.5531 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0182 -107.9873 -141.0908 -1.6660 2.7081 4.2446

JOB |

Energies

Energy Value Units
SCF Done: -1291.15845967 Eh
Zero-point correction 0.301727 Eh
Thermal correction to Energy 0.322646 Eh
Thermal correction to Enthalpy 0.323591 Eh
Thermal correction to Gibbs Free Energy 0.247990 Eh
Sum of electronic and zero-point Energies -1290.856733 Eh
Sum of electronic and thermal Energies -1290.835813 Eh
Sum of electronic and thermal Enthalpies -1290.834869 Eh
Sum of electronic and thermal Free Energies -1290.910469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0773 3.6171 -1.1288 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0592 -113.7236 -139.6403 -6.5070 -5.0779 7.9001

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