GENERAL INFO

Title: 000223781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.556271091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 4.6440 -0.0001 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8947 -89.6230 -102.1434 -7.3969 0.0050 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -777.556270769 Eh
Zero-point correction 0.210688 Eh
Thermal correction to Energy 0.225728 Eh
Thermal correction to Enthalpy 0.226673 Eh
Thermal correction to Gibbs Free Energy 0.166419 Eh
Sum of electronic and zero-point Energies -777.345583 Eh
Sum of electronic and thermal Energies -777.330542 Eh
Sum of electronic and thermal Enthalpies -777.329598 Eh
Sum of electronic and thermal Free Energies -777.389851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5532 4.6411 0.0001 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7289 -89.3117 -102.1434 6.5003 0.0052 0.0015

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