GENERAL INFO

Title: 000286859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4
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: -492.257432740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5572 2.9971 0.0026 3.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8275 -72.8243 -66.2499 2.2682 0.0049 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -492.257428817 Eh
Zero-point correction 0.186920 Eh
Thermal correction to Energy 0.197773 Eh
Thermal correction to Enthalpy 0.198718 Eh
Thermal correction to Gibbs Free Energy 0.150229 Eh
Sum of electronic and zero-point Energies -492.070509 Eh
Sum of electronic and thermal Energies -492.059655 Eh
Sum of electronic and thermal Enthalpies -492.058711 Eh
Sum of electronic and thermal Free Energies -492.107200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5092 3.0055 0.0008 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8052 -73.2038 -66.2500 -2.0399 0.0003 -0.0028

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