GENERAL INFO

Title: 000152360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -701.037811943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4231 5.0523 0.9746 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1073 -91.2063 -97.6362 -4.6987 4.0110 2.7356

JOB |

Energies

Energy Value Units
SCF Done: -701.037759400 Eh
Zero-point correction 0.253554 Eh
Thermal correction to Energy 0.269000 Eh
Thermal correction to Enthalpy 0.269944 Eh
Thermal correction to Gibbs Free Energy 0.209671 Eh
Sum of electronic and zero-point Energies -700.784205 Eh
Sum of electronic and thermal Energies -700.768760 Eh
Sum of electronic and thermal Enthalpies -700.767816 Eh
Sum of electronic and thermal Free Energies -700.828088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3229 5.1690 -0.1937 5.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5402 -91.2567 -98.1783 4.7110 4.9685 -1.7690

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