GENERAL INFO

Title: 000250699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O4
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: -1232.29458243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9561 -2.4760 0.4104 3.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2389 -142.0419 -158.8477 -19.7186 2.1801 5.0273

JOB |

Energies

Energy Value Units
SCF Done: -1232.29456741 Eh
Zero-point correction 0.351445 Eh
Thermal correction to Energy 0.374392 Eh
Thermal correction to Enthalpy 0.375336 Eh
Thermal correction to Gibbs Free Energy 0.295113 Eh
Sum of electronic and zero-point Energies -1231.943122 Eh
Sum of electronic and thermal Energies -1231.920176 Eh
Sum of electronic and thermal Enthalpies -1231.919231 Eh
Sum of electronic and thermal Free Energies -1231.999454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7927 -1.7966 -2.0029 3.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4966 -158.8719 -143.3243 -11.9163 -15.1191 5.0286

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