GENERAL INFO

Title: 000223449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N5
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: -548.725442762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6440 -7.0865 0.8316 7.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7802 -75.1493 -71.3048 -16.1953 3.9349 -1.1005

JOB |

Energies

Energy Value Units
SCF Done: -548.725386998 Eh
Zero-point correction 0.227982 Eh
Thermal correction to Energy 0.241571 Eh
Thermal correction to Enthalpy 0.242515 Eh
Thermal correction to Gibbs Free Energy 0.185996 Eh
Sum of electronic and zero-point Energies -548.497405 Eh
Sum of electronic and thermal Energies -548.483816 Eh
Sum of electronic and thermal Enthalpies -548.482872 Eh
Sum of electronic and thermal Free Energies -548.539391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5541 -7.1555 0.4230 7.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2445 -76.4564 -71.3206 -17.7403 3.0118 -1.5015

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