GENERAL INFO

Title: 000252423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O2
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: -964.308649808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6933 1.3226 -0.0086 5.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9230 -120.6214 -124.3630 -4.6873 0.0522 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -964.308650848 Eh
Zero-point correction 0.257081 Eh
Thermal correction to Energy 0.275387 Eh
Thermal correction to Enthalpy 0.276332 Eh
Thermal correction to Gibbs Free Energy 0.209281 Eh
Sum of electronic and zero-point Energies -964.051569 Eh
Sum of electronic and thermal Energies -964.033263 Eh
Sum of electronic and thermal Enthalpies -964.032319 Eh
Sum of electronic and thermal Free Energies -964.099369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7013 1.2876 -0.0011 5.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4572 -120.6815 -124.3633 4.7734 -0.0036 -0.0032

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