GENERAL INFO

Title: 000243357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6
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: -677.757894883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0002 0.0003 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2358 -87.2339 -86.0770 -0.0088 0.0027 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -677.757927465 Eh
Zero-point correction 0.216926 Eh
Thermal correction to Energy 0.229273 Eh
Thermal correction to Enthalpy 0.230217 Eh
Thermal correction to Gibbs Free Energy 0.177562 Eh
Sum of electronic and zero-point Energies -677.541001 Eh
Sum of electronic and thermal Energies -677.528654 Eh
Sum of electronic and thermal Enthalpies -677.527710 Eh
Sum of electronic and thermal Free Energies -677.580366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0021 0.0003 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2279 -87.2393 -86.0776 -0.0063 -0.0030 0.0000

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