GENERAL INFO

Title: 000021816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 6
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: -602.916559972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.8453 0.0007 0.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7824 -63.8478 -81.0310 -0.0068 -0.0633 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -602.916559683 Eh
Zero-point correction 0.224445 Eh
Thermal correction to Energy 0.236887 Eh
Thermal correction to Enthalpy 0.237831 Eh
Thermal correction to Gibbs Free Energy 0.185946 Eh
Sum of electronic and zero-point Energies -602.692114 Eh
Sum of electronic and thermal Energies -602.679672 Eh
Sum of electronic and thermal Enthalpies -602.678728 Eh
Sum of electronic and thermal Free Energies -602.730613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.8454 0.0006 0.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7826 -64.0132 -81.0309 -0.0057 0.0668 0.0004

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