GENERAL INFO

Title: 000099545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -752.742025003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7184 5.7717 -0.3833 5.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2027 -81.3843 -104.9996 -0.8920 0.0184 -1.2408

JOB |

Energies

Energy Value Units
SCF Done: -752.742022824 Eh
Zero-point correction 0.204674 Eh
Thermal correction to Energy 0.218548 Eh
Thermal correction to Enthalpy 0.219492 Eh
Thermal correction to Gibbs Free Energy 0.163516 Eh
Sum of electronic and zero-point Energies -752.537349 Eh
Sum of electronic and thermal Energies -752.523475 Eh
Sum of electronic and thermal Enthalpies -752.522530 Eh
Sum of electronic and thermal Free Energies -752.578507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6850 5.7882 0.0513 5.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0999 -81.8563 -105.0603 0.4931 0.0823 0.0801

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