GENERAL INFO

Title: 000031775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -675.327282563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2543 -3.9617 0.0679 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9329 -79.9574 -88.3957 -0.1058 -0.9133 -0.4537

JOB |

Energies

Energy Value Units
SCF Done: -675.327283857 Eh
Zero-point correction 0.170360 Eh
Thermal correction to Energy 0.182092 Eh
Thermal correction to Enthalpy 0.183036 Eh
Thermal correction to Gibbs Free Energy 0.132480 Eh
Sum of electronic and zero-point Energies -675.156924 Eh
Sum of electronic and thermal Energies -675.145192 Eh
Sum of electronic and thermal Enthalpies -675.144248 Eh
Sum of electronic and thermal Free Energies -675.194804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 3.9502 -0.0286 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6030 -80.3445 -88.3643 -0.4897 0.9102 -0.2218

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