GENERAL INFO

Title: 000082028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4
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: -568.313831833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.0146 1.2147 1.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9158 -116.0410 -73.3009 0.0679 0.0253 0.1090

JOB |

Energies

Energy Value Units
SCF Done: -568.313828147 Eh
Zero-point correction 0.197876 Eh
Thermal correction to Energy 0.212555 Eh
Thermal correction to Enthalpy 0.213499 Eh
Thermal correction to Gibbs Free Energy 0.153401 Eh
Sum of electronic and zero-point Energies -568.115952 Eh
Sum of electronic and thermal Energies -568.101273 Eh
Sum of electronic and thermal Enthalpies -568.100329 Eh
Sum of electronic and thermal Free Energies -568.160427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 -0.0058 -1.2147 1.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0066 -115.9506 -73.4759 -0.0887 -0.0244 0.0259

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