GENERAL INFO

Title: 000033408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21853
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: -586.861050181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3374 -0.0039 -0.6200 2.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3578 -64.5426 -80.3247 0.0070 -0.7561 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -586.861049234 Eh
Zero-point correction 0.235144 Eh
Thermal correction to Energy 0.249864 Eh
Thermal correction to Enthalpy 0.250808 Eh
Thermal correction to Gibbs Free Energy 0.191946 Eh
Sum of electronic and zero-point Energies -586.625905 Eh
Sum of electronic and thermal Energies -586.611186 Eh
Sum of electronic and thermal Enthalpies -586.610241 Eh
Sum of electronic and thermal Free Energies -586.669103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3388 0.0011 0.6146 2.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3497 -64.5426 -80.3533 -0.0035 0.6859 0.0043

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