GENERAL INFO

Title: 000275130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N8
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: -902.413539454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0004 -0.2185 0.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2498 -99.8221 -126.2778 15.0087 0.0144 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -902.413541305 Eh
Zero-point correction 0.261412 Eh
Thermal correction to Energy 0.279821 Eh
Thermal correction to Enthalpy 0.280765 Eh
Thermal correction to Gibbs Free Energy 0.211368 Eh
Sum of electronic and zero-point Energies -902.152130 Eh
Sum of electronic and thermal Energies -902.133720 Eh
Sum of electronic and thermal Enthalpies -902.132776 Eh
Sum of electronic and thermal Free Energies -902.202173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0002 -0.2185 0.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9864 -100.0852 -126.2733 15.2536 0.0003 0.0029

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