GENERAL INFO

Title: 000073759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3
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: -628.454488896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7220 1.0364 2.2415 3.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3256 -87.3398 -86.6803 7.5998 -0.9374 -2.1581

JOB |

Energies

Energy Value Units
SCF Done: -628.454495433 Eh
Zero-point correction 0.226502 Eh
Thermal correction to Energy 0.239501 Eh
Thermal correction to Enthalpy 0.240445 Eh
Thermal correction to Gibbs Free Energy 0.183821 Eh
Sum of electronic and zero-point Energies -628.227994 Eh
Sum of electronic and thermal Energies -628.214995 Eh
Sum of electronic and thermal Enthalpies -628.214051 Eh
Sum of electronic and thermal Free Energies -628.270675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7380 0.9218 2.2789 3.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7363 -84.2885 -88.8351 6.0556 -5.3946 -0.0287

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