GENERAL INFO

Title: 000121925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -699.777278557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6380 -6.6119 -0.0053 6.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3042 -77.3456 -98.7736 -2.5360 0.0240 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -699.777291197 Eh
Zero-point correction 0.231429 Eh
Thermal correction to Energy 0.244468 Eh
Thermal correction to Enthalpy 0.245412 Eh
Thermal correction to Gibbs Free Energy 0.190690 Eh
Sum of electronic and zero-point Energies -699.545862 Eh
Sum of electronic and thermal Energies -699.532823 Eh
Sum of electronic and thermal Enthalpies -699.531879 Eh
Sum of electronic and thermal Free Energies -699.586602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 -6.6575 0.0053 6.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3663 -78.4983 -98.7741 3.2581 0.0227 -0.0100

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