GENERAL INFO

Title: 000259118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N7
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: -807.934117616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5494 -1.7727 0.3907 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9035 -111.2494 -96.7036 0.2098 -6.7312 -0.2756

JOB |

Energies

Energy Value Units
SCF Done: -807.934098033 Eh
Zero-point correction 0.219925 Eh
Thermal correction to Energy 0.234542 Eh
Thermal correction to Enthalpy 0.235486 Eh
Thermal correction to Gibbs Free Energy 0.176381 Eh
Sum of electronic and zero-point Energies -807.714173 Eh
Sum of electronic and thermal Energies -807.699556 Eh
Sum of electronic and thermal Enthalpies -807.698612 Eh
Sum of electronic and thermal Free Energies -807.757717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7031 -1.1216 -0.7830 4.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3671 -107.5896 -100.8609 4.4887 -4.4209 -5.9338

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