GENERAL INFO

Title: 000035075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26681
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: -678.970038608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0899 0.0003 0.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0016 -77.8419 -87.8236 -0.0033 3.1954 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -678.970024256 Eh
Zero-point correction 0.234656 Eh
Thermal correction to Energy 0.250144 Eh
Thermal correction to Enthalpy 0.251089 Eh
Thermal correction to Gibbs Free Energy 0.189908 Eh
Sum of electronic and zero-point Energies -678.735368 Eh
Sum of electronic and thermal Energies -678.719880 Eh
Sum of electronic and thermal Enthalpies -678.718936 Eh
Sum of electronic and thermal Free Energies -678.780116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0900 0.0005 0.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5887 -77.8367 -88.2359 -0.0057 -2.5294 -0.0070

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