GENERAL INFO

Title: 000223450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131810
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: -548.717790627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0796 1.7879 -0.0031 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8843 -73.0755 -74.3739 9.4786 -0.0407 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -548.717743816 Eh
Zero-point correction 0.227682 Eh
Thermal correction to Energy 0.240973 Eh
Thermal correction to Enthalpy 0.241917 Eh
Thermal correction to Gibbs Free Energy 0.187968 Eh
Sum of electronic and zero-point Energies -548.490062 Eh
Sum of electronic and thermal Energies -548.476771 Eh
Sum of electronic and thermal Enthalpies -548.475827 Eh
Sum of electronic and thermal Free Energies -548.529776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7992 -2.0689 0.0136 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4721 -75.7488 -74.3745 -8.6284 0.0505 0.0412

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