GENERAL INFO

Title: 000043353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -740.207073442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3747 1.1417 -0.4676 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1114 -116.8348 -104.4928 -12.3744 -2.1514 -0.7317

JOB |

Energies

Energy Value Units
SCF Done: -740.207056038 Eh
Zero-point correction 0.277258 Eh
Thermal correction to Energy 0.295108 Eh
Thermal correction to Enthalpy 0.296053 Eh
Thermal correction to Gibbs Free Energy 0.230721 Eh
Sum of electronic and zero-point Energies -739.929798 Eh
Sum of electronic and thermal Energies -739.911948 Eh
Sum of electronic and thermal Enthalpies -739.911003 Eh
Sum of electronic and thermal Free Energies -739.976335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4269 -0.9639 0.1574 5.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3860 -117.3007 -104.4875 11.7877 0.3058 2.1881

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