GENERAL INFO

Title: 000182763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1082.06116388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4649 -4.3933 -0.5646 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4540 -121.6602 -145.8231 -7.3167 -3.8862 1.9537

JOB |

Energies

Energy Value Units
SCF Done: -1082.06115675 Eh
Zero-point correction 0.341081 Eh
Thermal correction to Energy 0.363594 Eh
Thermal correction to Enthalpy 0.364539 Eh
Thermal correction to Gibbs Free Energy 0.287248 Eh
Sum of electronic and zero-point Energies -1081.720076 Eh
Sum of electronic and thermal Energies -1081.697562 Eh
Sum of electronic and thermal Enthalpies -1081.696618 Eh
Sum of electronic and thermal Free Energies -1081.773908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4849 -4.3965 -0.4809 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0070 -121.7611 -145.8078 -6.6395 -3.7099 1.7685

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