GENERAL INFO

Title: 000052053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 O 1
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: -702.434868818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 3.1558 -1.1623 3.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9457 -95.1255 -92.6127 2.5799 2.9657 -1.5950

JOB |

Energies

Energy Value Units
SCF Done: -702.434810667 Eh
Zero-point correction 0.207049 Eh
Thermal correction to Energy 0.220584 Eh
Thermal correction to Enthalpy 0.221528 Eh
Thermal correction to Gibbs Free Energy 0.165363 Eh
Sum of electronic and zero-point Energies -702.227762 Eh
Sum of electronic and thermal Energies -702.214227 Eh
Sum of electronic and thermal Enthalpies -702.213283 Eh
Sum of electronic and thermal Free Energies -702.269447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1054 -2.7985 1.7942 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7700 -95.1919 -92.5026 -3.0912 -1.7277 -0.7958

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