GENERAL INFO

Title: 000263703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167494
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: -777.528438464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5935 6.1986 0.3914 6.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1001 -107.3345 -123.7091 3.9635 -0.6957 0.9855

JOB |

Energies

Energy Value Units
SCF Done: -777.528407609 Eh
Zero-point correction 0.208548 Eh
Thermal correction to Energy 0.223736 Eh
Thermal correction to Enthalpy 0.224680 Eh
Thermal correction to Gibbs Free Energy 0.166035 Eh
Sum of electronic and zero-point Energies -777.319859 Eh
Sum of electronic and thermal Energies -777.304671 Eh
Sum of electronic and thermal Enthalpies -777.303727 Eh
Sum of electronic and thermal Free Energies -777.362372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 -6.2322 -0.2984 6.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9740 -107.3546 -123.6878 5.5902 1.5917 0.9914

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