GENERAL INFO

Title: 000227513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N6
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: -757.457913689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 -1.5227 1.7113 2.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8581 -104.0312 -104.0657 -13.2494 2.5158 -1.6461

JOB |

Energies

Energy Value Units
SCF Done: -757.457891909 Eh
Zero-point correction 0.291955 Eh
Thermal correction to Energy 0.309127 Eh
Thermal correction to Enthalpy 0.310072 Eh
Thermal correction to Gibbs Free Energy 0.244733 Eh
Sum of electronic and zero-point Energies -757.165937 Eh
Sum of electronic and thermal Energies -757.148765 Eh
Sum of electronic and thermal Enthalpies -757.147820 Eh
Sum of electronic and thermal Free Energies -757.213159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1573 -1.9275 1.3306 2.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1210 -102.5690 -104.8948 -14.2604 0.3307 -1.9752

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