GENERAL INFO

Title: 000256203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163130
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: -811.816101274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6724 -2.8756 1.7222 15.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0796 -94.1700 -104.1376 14.9882 4.1022 4.9528

JOB |

Energies

Energy Value Units
SCF Done: -811.816098940 Eh
Zero-point correction 0.218644 Eh
Thermal correction to Energy 0.233762 Eh
Thermal correction to Enthalpy 0.234706 Eh
Thermal correction to Gibbs Free Energy 0.175989 Eh
Sum of electronic and zero-point Energies -811.597455 Eh
Sum of electronic and thermal Energies -811.582337 Eh
Sum of electronic and thermal Enthalpies -811.581393 Eh
Sum of electronic and thermal Free Energies -811.640110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6948 2.8427 1.5818 15.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1941 -94.5089 -103.6530 14.9864 -4.6475 -5.4361

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