GENERAL INFO

Title: 000149208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 O 2
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: -964.077057969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2416 -0.0006 0.0007 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3853 -94.3916 -122.8392 -0.0011 0.0044 -1.2488

JOB |

Energies

Energy Value Units
SCF Done: -964.077057969 Eh
Zero-point correction 0.253542 Eh
Thermal correction to Energy 0.271658 Eh
Thermal correction to Enthalpy 0.272602 Eh
Thermal correction to Gibbs Free Energy 0.205536 Eh
Sum of electronic and zero-point Energies -963.823516 Eh
Sum of electronic and thermal Energies -963.805400 Eh
Sum of electronic and thermal Enthalpies -963.804456 Eh
Sum of electronic and thermal Free Energies -963.871522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2416 0.0004 0.0007 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4755 -94.3916 -122.8392 0.0015 -0.0047 1.2488

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