GENERAL INFO

Title: 000262676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N5O2
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: -1005.96111308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3755 7.0190 2.1443 9.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9191 -113.7828 -127.9806 14.6255 38.2751 7.5830

JOB |

Energies

Energy Value Units
SCF Done: -1005.96109403 Eh
Zero-point correction 0.329660 Eh
Thermal correction to Energy 0.351833 Eh
Thermal correction to Enthalpy 0.352777 Eh
Thermal correction to Gibbs Free Energy 0.274694 Eh
Sum of electronic and zero-point Energies -1005.631434 Eh
Sum of electronic and thermal Energies -1005.609261 Eh
Sum of electronic and thermal Enthalpies -1005.608317 Eh
Sum of electronic and thermal Free Energies -1005.686400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3928 -7.3267 0.0191 9.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8038 -111.8752 -133.6545 26.1595 -29.7797 -1.1998

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