GENERAL INFO

Title: 000072674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 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: -1082.30753047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2974 -1.0638 -2.4285 5.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0257 -146.4612 -129.4150 10.2110 2.4247 -4.1807

JOB |

Energies

Energy Value Units
SCF Done: -1082.30754162 Eh
Zero-point correction 0.355824 Eh
Thermal correction to Energy 0.377984 Eh
Thermal correction to Enthalpy 0.378928 Eh
Thermal correction to Gibbs Free Energy 0.302959 Eh
Sum of electronic and zero-point Energies -1081.951717 Eh
Sum of electronic and thermal Energies -1081.929558 Eh
Sum of electronic and thermal Enthalpies -1081.928614 Eh
Sum of electronic and thermal Free Energies -1082.004582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1828 -2.0735 1.9249 5.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9522 -145.7476 -128.7635 -13.0823 -1.5501 -2.5918

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