GENERAL INFO

Title: 000095917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 2
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: -1043.85333256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1186 1.2112 0.0828 14.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4719 -125.4854 -140.0047 -15.8899 0.9442 -1.1915

JOB |

Energies

Energy Value Units
SCF Done: -1043.85333377 Eh
Zero-point correction 0.332974 Eh
Thermal correction to Energy 0.354798 Eh
Thermal correction to Enthalpy 0.355742 Eh
Thermal correction to Gibbs Free Energy 0.279629 Eh
Sum of electronic and zero-point Energies -1043.520360 Eh
Sum of electronic and thermal Energies -1043.498536 Eh
Sum of electronic and thermal Enthalpies -1043.497591 Eh
Sum of electronic and thermal Free Energies -1043.573705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1077 -1.3211 -0.1730 14.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9210 -125.6102 -140.0010 15.7790 -0.9643 -1.1678

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