GENERAL INFO

Title: 000077706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55639
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: -586.883286893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0669 -0.4689 0.3503 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0232 -67.7333 -80.6362 -1.5987 6.4246 2.5393

JOB |

Energies

Energy Value Units
SCF Done: -586.883351434 Eh
Zero-point correction 0.236525 Eh
Thermal correction to Energy 0.250683 Eh
Thermal correction to Enthalpy 0.251627 Eh
Thermal correction to Gibbs Free Energy 0.196310 Eh
Sum of electronic and zero-point Energies -586.646826 Eh
Sum of electronic and thermal Energies -586.632668 Eh
Sum of electronic and thermal Enthalpies -586.631724 Eh
Sum of electronic and thermal Free Energies -586.687042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0591 0.3611 -0.4957 2.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9041 -67.2745 -80.6234 0.6725 -6.8858 0.5429

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