GENERAL INFO

Title: 000066952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3
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: -397.784423592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0002 -0.0013 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6038 -36.6071 -62.1070 0.0017 0.0142 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -397.784403934 Eh
Zero-point correction 0.147495 Eh
Thermal correction to Energy 0.156935 Eh
Thermal correction to Enthalpy 0.157879 Eh
Thermal correction to Gibbs Free Energy 0.114549 Eh
Sum of electronic and zero-point Energies -397.636909 Eh
Sum of electronic and thermal Energies -397.627469 Eh
Sum of electronic and thermal Enthalpies -397.626525 Eh
Sum of electronic and thermal Free Energies -397.669854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0002 0.0013 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6036 -36.6083 -62.1066 0.0000 0.0110 0.0097

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