GENERAL INFO

Title: 000232290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O
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: -811.817285123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6058 -6.5589 -2.3226 13.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4717 -94.0969 -97.1997 15.0542 4.8972 -3.7957

JOB |

Energies

Energy Value Units
SCF Done: -811.817297437 Eh
Zero-point correction 0.219847 Eh
Thermal correction to Energy 0.234789 Eh
Thermal correction to Enthalpy 0.235733 Eh
Thermal correction to Gibbs Free Energy 0.176287 Eh
Sum of electronic and zero-point Energies -811.597451 Eh
Sum of electronic and thermal Energies -811.582508 Eh
Sum of electronic and thermal Enthalpies -811.581564 Eh
Sum of electronic and thermal Free Energies -811.641011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8152 2.4968 -3.5560 13.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5807 -88.9640 -98.3837 1.1969 -7.4705 -1.0084

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