GENERAL INFO

Title: 000123782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 6
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: -755.083912603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 2.4434 -0.0255 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4397 -91.3035 -106.7544 0.8001 0.1117 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -755.083916924 Eh
Zero-point correction 0.245915 Eh
Thermal correction to Energy 0.260921 Eh
Thermal correction to Enthalpy 0.261865 Eh
Thermal correction to Gibbs Free Energy 0.203827 Eh
Sum of electronic and zero-point Energies -754.838002 Eh
Sum of electronic and thermal Energies -754.822996 Eh
Sum of electronic and thermal Enthalpies -754.822052 Eh
Sum of electronic and thermal Free Energies -754.880090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5178 2.4054 0.0255 2.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6664 -91.0786 -106.7542 0.7936 0.1132 -0.0159

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