GENERAL INFO

Title: 000089613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -585.651930303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8258 0.4262 0.7891 2.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2693 -64.7749 -80.2231 -0.5016 -4.2740 -1.1796

JOB |

Energies

Energy Value Units
SCF Done: -585.651929007 Eh
Zero-point correction 0.213316 Eh
Thermal correction to Energy 0.226487 Eh
Thermal correction to Enthalpy 0.227431 Eh
Thermal correction to Gibbs Free Energy 0.171960 Eh
Sum of electronic and zero-point Energies -585.438613 Eh
Sum of electronic and thermal Energies -585.425442 Eh
Sum of electronic and thermal Enthalpies -585.424498 Eh
Sum of electronic and thermal Free Energies -585.479969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8491 0.3933 0.7507 2.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0513 -64.7587 -80.4937 -0.4289 -3.9038 -1.0214

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