GENERAL INFO

Title: 000025093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -548.803097171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2466 0.7340 -0.2739 1.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9273 -63.6112 -73.5808 9.2384 -3.1228 -7.8201

JOB |

Energies

Energy Value Units
SCF Done: -548.803095076 Eh
Zero-point correction 0.230375 Eh
Thermal correction to Energy 0.243454 Eh
Thermal correction to Enthalpy 0.244399 Eh
Thermal correction to Gibbs Free Energy 0.189458 Eh
Sum of electronic and zero-point Energies -548.572720 Eh
Sum of electronic and thermal Energies -548.559641 Eh
Sum of electronic and thermal Enthalpies -548.558696 Eh
Sum of electronic and thermal Free Energies -548.613637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2696 -0.7246 0.1772 1.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4353 -60.0740 -77.6837 9.5798 -2.5003 -0.2061

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