GENERAL INFO

Title: 000237118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N6
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: -752.678134514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0121 -0.0656 -0.0118 2.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3353 -96.5476 -101.8235 -1.2287 -0.2651 1.0943

JOB |

Energies

Energy Value Units
SCF Done: -752.678146548 Eh
Zero-point correction 0.204857 Eh
Thermal correction to Energy 0.217744 Eh
Thermal correction to Enthalpy 0.218688 Eh
Thermal correction to Gibbs Free Energy 0.164183 Eh
Sum of electronic and zero-point Energies -752.473289 Eh
Sum of electronic and thermal Energies -752.460403 Eh
Sum of electronic and thermal Enthalpies -752.459459 Eh
Sum of electronic and thermal Free Energies -752.513963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0088 -0.1380 0.0044 2.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2185 -96.4197 -102.0419 -1.0526 0.0400 -0.0417

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