GENERAL INFO

Title: 000131769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -677.788333770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 -1.8859 0.0028 1.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5503 -72.4193 -93.0929 -4.6855 0.0220 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -677.788345258 Eh
Zero-point correction 0.214178 Eh
Thermal correction to Energy 0.228210 Eh
Thermal correction to Enthalpy 0.229154 Eh
Thermal correction to Gibbs Free Energy 0.172498 Eh
Sum of electronic and zero-point Energies -677.574167 Eh
Sum of electronic and thermal Energies -677.560135 Eh
Sum of electronic and thermal Enthalpies -677.559191 Eh
Sum of electronic and thermal Free Energies -677.615848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3721 -1.8740 -0.0028 1.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2472 -73.1534 -93.0926 4.7609 0.0277 0.0197

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