GENERAL INFO

Title: 000119563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -737.877532865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7694 -2.0783 0.4745 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8209 -98.7517 -102.1668 3.0351 -2.9298 1.1996

JOB |

Energies

Energy Value Units
SCF Done: -737.877530937 Eh
Zero-point correction 0.235901 Eh
Thermal correction to Energy 0.251390 Eh
Thermal correction to Enthalpy 0.252334 Eh
Thermal correction to Gibbs Free Energy 0.193399 Eh
Sum of electronic and zero-point Energies -737.641629 Eh
Sum of electronic and thermal Energies -737.626141 Eh
Sum of electronic and thermal Enthalpies -737.625197 Eh
Sum of electronic and thermal Free Energies -737.684132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7943 2.0075 -0.4758 6.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7206 -98.9045 -102.1972 -2.2611 2.7999 1.2303

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