GENERAL INFO

Title: 000262518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N5O2
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: -1083.19032595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0493 -2.7452 -4.1019 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1739 -135.7117 -145.3618 5.1237 -22.3721 2.9958

JOB |

Energies

Energy Value Units
SCF Done: -1083.19027420 Eh
Zero-point correction 0.363942 Eh
Thermal correction to Energy 0.386681 Eh
Thermal correction to Enthalpy 0.387625 Eh
Thermal correction to Gibbs Free Energy 0.304767 Eh
Sum of electronic and zero-point Energies -1082.826332 Eh
Sum of electronic and thermal Energies -1082.803593 Eh
Sum of electronic and thermal Enthalpies -1082.802649 Eh
Sum of electronic and thermal Free Energies -1082.885507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1685 3.9405 -2.9279 5.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5049 -146.7796 -136.0014 21.3998 3.2835 -3.6685

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