GENERAL INFO

Title: 000097519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62980
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: -737.838610975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6819 -0.1903 0.0109 0.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7801 -93.9345 -103.5354 0.2783 0.7963 0.3027

JOB |

Energies

Energy Value Units
SCF Done: -737.838633025 Eh
Zero-point correction 0.234176 Eh
Thermal correction to Energy 0.249682 Eh
Thermal correction to Enthalpy 0.250627 Eh
Thermal correction to Gibbs Free Energy 0.190391 Eh
Sum of electronic and zero-point Energies -737.604457 Eh
Sum of electronic and thermal Energies -737.588951 Eh
Sum of electronic and thermal Enthalpies -737.588006 Eh
Sum of electronic and thermal Free Energies -737.648242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6894 0.1617 0.0005 0.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9088 -93.8541 -103.5631 -1.2913 -0.0404 0.0830

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