GENERAL INFO

Title: 000257302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3
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: -514.319328228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -0.3289 2.4064 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6995 -73.1415 -70.0777 1.8802 6.3857 4.2802

JOB |

Energies

Energy Value Units
SCF Done: -514.319347330 Eh
Zero-point correction 0.208761 Eh
Thermal correction to Energy 0.220841 Eh
Thermal correction to Enthalpy 0.221786 Eh
Thermal correction to Gibbs Free Energy 0.169952 Eh
Sum of electronic and zero-point Energies -514.110586 Eh
Sum of electronic and thermal Energies -514.098506 Eh
Sum of electronic and thermal Enthalpies -514.097562 Eh
Sum of electronic and thermal Free Energies -514.149396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 1.5934 1.8129 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8483 -66.5585 -75.0949 5.6254 3.5374 1.9385

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