GENERAL INFO

Title: 000154859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97359
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: -702.429490286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0015 -1.4720 -0.7031 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6129 -79.7873 -99.0248 14.3903 3.4229 -0.2287

JOB |

Energies

Energy Value Units
SCF Done: -702.429497817 Eh
Zero-point correction 0.208802 Eh
Thermal correction to Energy 0.221760 Eh
Thermal correction to Enthalpy 0.222705 Eh
Thermal correction to Gibbs Free Energy 0.170014 Eh
Sum of electronic and zero-point Energies -702.220696 Eh
Sum of electronic and thermal Energies -702.207737 Eh
Sum of electronic and thermal Enthalpies -702.206793 Eh
Sum of electronic and thermal Free Energies -702.259484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9531 1.4697 0.7718 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4516 -80.5262 -99.2072 -14.2931 -3.7489 0.0870

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