GENERAL INFO

Title: 000015006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -623.717372992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 0.6216 0.4690 1.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6536 -72.4490 -77.0753 4.5953 7.6238 12.8124

JOB |

Energies

Energy Value Units
SCF Done: -623.717394394 Eh
Zero-point correction 0.218581 Eh
Thermal correction to Energy 0.232460 Eh
Thermal correction to Enthalpy 0.233404 Eh
Thermal correction to Gibbs Free Energy 0.177165 Eh
Sum of electronic and zero-point Energies -623.498813 Eh
Sum of electronic and thermal Energies -623.484935 Eh
Sum of electronic and thermal Enthalpies -623.483991 Eh
Sum of electronic and thermal Free Energies -623.540229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7939 -0.7550 -0.2445 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7241 -61.8400 -88.2569 8.4322 -0.9403 0.9074

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