GENERAL INFO

Title: 000241728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146979
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: -964.288979356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 0.4999 0.1904 1.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0572 -127.2345 -115.5828 -9.3790 4.1913 -4.7716

JOB |

Energies

Energy Value Units
SCF Done: -964.288931370 Eh
Zero-point correction 0.258059 Eh
Thermal correction to Energy 0.275704 Eh
Thermal correction to Enthalpy 0.276648 Eh
Thermal correction to Gibbs Free Energy 0.208432 Eh
Sum of electronic and zero-point Energies -964.030872 Eh
Sum of electronic and thermal Energies -964.013227 Eh
Sum of electronic and thermal Enthalpies -964.012283 Eh
Sum of electronic and thermal Free Energies -964.080499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8978 -0.4523 0.2527 1.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3341 -126.4249 -116.9028 -9.0387 -3.0383 5.8879

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