GENERAL INFO

Title: 000256700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3
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: -476.290054922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5866 -1.5640 0.6124 3.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0165 -61.6212 -68.6454 2.6431 -1.1123 0.1208

JOB |

Energies

Energy Value Units
SCF Done: -476.290035450 Eh
Zero-point correction 0.201435 Eh
Thermal correction to Energy 0.213518 Eh
Thermal correction to Enthalpy 0.214462 Eh
Thermal correction to Gibbs Free Energy 0.162660 Eh
Sum of electronic and zero-point Energies -476.088600 Eh
Sum of electronic and thermal Energies -476.076518 Eh
Sum of electronic and thermal Enthalpies -476.075574 Eh
Sum of electronic and thermal Free Energies -476.127375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5595 -1.6221 0.6202 3.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4485 -61.4077 -68.7028 2.7265 -0.9367 -0.1302

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