GENERAL INFO

Title: 000033414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5
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: -586.860614548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8634 -1.7945 -0.0018 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9481 -69.7135 -80.6075 2.9213 -0.0065 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -586.860614919 Eh
Zero-point correction 0.234289 Eh
Thermal correction to Energy 0.248364 Eh
Thermal correction to Enthalpy 0.249309 Eh
Thermal correction to Gibbs Free Energy 0.192299 Eh
Sum of electronic and zero-point Energies -586.626326 Eh
Sum of electronic and thermal Energies -586.612251 Eh
Sum of electronic and thermal Enthalpies -586.611306 Eh
Sum of electronic and thermal Free Energies -586.668316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8502 1.8008 0.0020 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8399 -69.6153 -80.6075 -2.7834 0.0031 0.0005

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