GENERAL INFO

Title: 000076685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4
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: -531.472466705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0171 2.5590 2.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4800 -71.1219 -69.6617 16.1705 0.1923 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -531.472462032 Eh
Zero-point correction 0.216591 Eh
Thermal correction to Energy 0.230912 Eh
Thermal correction to Enthalpy 0.231856 Eh
Thermal correction to Gibbs Free Energy 0.172920 Eh
Sum of electronic and zero-point Energies -531.255871 Eh
Sum of electronic and thermal Energies -531.241550 Eh
Sum of electronic and thermal Enthalpies -531.240606 Eh
Sum of electronic and thermal Free Energies -531.299542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0011 2.5590 2.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0821 -71.5201 -69.5215 17.1393 -0.0191 0.0013

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