GENERAL INFO

Title: 000150002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1157.18866009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7660 4.6258 0.3220 5.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8314 -126.7342 -151.5089 -13.0180 -2.5943 -0.3374

JOB |

Energies

Energy Value Units
SCF Done: -1157.18866177 Eh
Zero-point correction 0.344828 Eh
Thermal correction to Energy 0.368662 Eh
Thermal correction to Enthalpy 0.369607 Eh
Thermal correction to Gibbs Free Energy 0.288895 Eh
Sum of electronic and zero-point Energies -1156.843834 Eh
Sum of electronic and thermal Energies -1156.819999 Eh
Sum of electronic and thermal Enthalpies -1156.819055 Eh
Sum of electronic and thermal Free Energies -1156.899766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7618 4.6235 0.3848 5.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1776 -126.4679 -151.5307 -12.3731 -2.4570 -0.0782

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