GENERAL INFO

Title: 000016467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -662.958423146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9729 -1.0053 0.4948 1.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4866 -77.6405 -88.2459 -12.6566 0.8863 -1.1623

JOB |

Energies

Energy Value Units
SCF Done: -662.958459067 Eh
Zero-point correction 0.246137 Eh
Thermal correction to Energy 0.261236 Eh
Thermal correction to Enthalpy 0.262180 Eh
Thermal correction to Gibbs Free Energy 0.202324 Eh
Sum of electronic and zero-point Energies -662.712322 Eh
Sum of electronic and thermal Energies -662.697223 Eh
Sum of electronic and thermal Enthalpies -662.696279 Eh
Sum of electronic and thermal Free Energies -662.756135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0341 -0.9951 -0.3767 1.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7834 -78.4803 -88.4466 12.3813 -0.9369 -0.3016

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