GENERAL INFO

Title: 000202022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5
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: -814.008531400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2970 4.5054 1.6033 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3438 -108.4351 -106.5195 -5.0434 -7.4688 0.1565

JOB |

Energies

Energy Value Units
SCF Done: -814.008473947 Eh
Zero-point correction 0.249908 Eh
Thermal correction to Energy 0.265612 Eh
Thermal correction to Enthalpy 0.266556 Eh
Thermal correction to Gibbs Free Energy 0.204518 Eh
Sum of electronic and zero-point Energies -813.758566 Eh
Sum of electronic and thermal Energies -813.742862 Eh
Sum of electronic and thermal Enthalpies -813.741918 Eh
Sum of electronic and thermal Free Energies -813.803956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7348 -4.4011 -1.1384 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9667 -106.3214 -107.8665 -8.8990 2.3070 -0.7598

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