GENERAL INFO

Title: 000035143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26609
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: -397.742416629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1958 -0.0286 0.0000 1.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5981 -55.2933 -53.5269 0.0266 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -397.742418120 Eh
Zero-point correction 0.145755 Eh
Thermal correction to Energy 0.154413 Eh
Thermal correction to Enthalpy 0.155357 Eh
Thermal correction to Gibbs Free Energy 0.111568 Eh
Sum of electronic and zero-point Energies -397.596664 Eh
Sum of electronic and thermal Energies -397.588005 Eh
Sum of electronic and thermal Enthalpies -397.587061 Eh
Sum of electronic and thermal Free Energies -397.630851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1960 0.0216 0.0000 1.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9248 -55.2939 -53.5270 0.0096 -0.0001 0.0006

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