GENERAL INFO

Title: 000269869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O2
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: -965.493169772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3200 4.3135 2.2952 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1019 -118.6790 -119.9209 -6.2046 6.0365 5.6726

JOB |

Energies

Energy Value Units
SCF Done: -965.493176708 Eh
Zero-point correction 0.277947 Eh
Thermal correction to Energy 0.297743 Eh
Thermal correction to Enthalpy 0.298687 Eh
Thermal correction to Gibbs Free Energy 0.227180 Eh
Sum of electronic and zero-point Energies -965.215230 Eh
Sum of electronic and thermal Energies -965.195434 Eh
Sum of electronic and thermal Enthalpies -965.194490 Eh
Sum of electronic and thermal Free Energies -965.265997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3218 4.8845 -0.0742 5.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0920 -115.1767 -124.5268 2.5922 7.4992 -3.0941

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