GENERAL INFO

Title: 000030246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -678.977736535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0639 -3.5576 -0.2297 7.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7094 -76.7746 -89.4729 14.4021 0.0497 0.0995

JOB |

Energies

Energy Value Units
SCF Done: -678.977736736 Eh
Zero-point correction 0.233175 Eh
Thermal correction to Energy 0.249116 Eh
Thermal correction to Enthalpy 0.250060 Eh
Thermal correction to Gibbs Free Energy 0.188425 Eh
Sum of electronic and zero-point Energies -678.744562 Eh
Sum of electronic and thermal Energies -678.728621 Eh
Sum of electronic and thermal Enthalpies -678.727677 Eh
Sum of electronic and thermal Free Energies -678.789312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3654 6.5933 -0.2890 7.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9137 -98.3657 -89.4715 20.6976 -0.0561 0.2002

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