GENERAL INFO

Title: 000068826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43143
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: -752.631788807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6878 0.3531 -1.2532 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4104 -92.6662 -99.7060 -15.9274 4.4187 8.1067

JOB |

Energies

Energy Value Units
SCF Done: -752.631806832 Eh
Zero-point correction 0.203140 Eh
Thermal correction to Energy 0.216481 Eh
Thermal correction to Enthalpy 0.217426 Eh
Thermal correction to Gibbs Free Energy 0.158724 Eh
Sum of electronic and zero-point Energies -752.428667 Eh
Sum of electronic and thermal Energies -752.415325 Eh
Sum of electronic and thermal Enthalpies -752.414381 Eh
Sum of electronic and thermal Free Energies -752.473082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 -0.6241 1.2127 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4325 -97.1826 -98.0457 15.2425 -1.9729 8.9010

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