GENERAL INFO

Title: 000277145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3
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: -627.278252852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4208 -1.0214 0.0185 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7641 -81.4793 -94.6798 -4.9108 0.0112 -0.3359

JOB |

Energies

Energy Value Units
SCF Done: -627.278254760 Eh
Zero-point correction 0.203541 Eh
Thermal correction to Energy 0.216223 Eh
Thermal correction to Enthalpy 0.217167 Eh
Thermal correction to Gibbs Free Energy 0.163343 Eh
Sum of electronic and zero-point Energies -627.074714 Eh
Sum of electronic and thermal Energies -627.062032 Eh
Sum of electronic and thermal Enthalpies -627.061088 Eh
Sum of electronic and thermal Free Energies -627.114911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4292 -0.9842 -0.0040 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4233 -81.5592 -94.6884 -4.4556 -0.0529 -0.0014

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