GENERAL INFO

Title: 000298456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O
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: -702.363586926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1801 0.8323 -3.3322 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1764 -95.5914 -86.3806 4.5229 -4.0357 -3.2749

JOB |

Energies

Energy Value Units
SCF Done: -702.363608121 Eh
Zero-point correction 0.205892 Eh
Thermal correction to Energy 0.219619 Eh
Thermal correction to Enthalpy 0.220563 Eh
Thermal correction to Gibbs Free Energy 0.163784 Eh
Sum of electronic and zero-point Energies -702.157716 Eh
Sum of electronic and thermal Energies -702.143989 Eh
Sum of electronic and thermal Enthalpies -702.143045 Eh
Sum of electronic and thermal Free Energies -702.199824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1951 -3.4277 -0.0995 3.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3135 -85.1655 -96.6928 4.6312 -2.8143 -0.3671

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