GENERAL INFO

Title: 000269898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N6O
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: -751.702975563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3188 3.2695 -0.7218 4.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0664 -93.8144 -93.0047 -0.9722 1.0807 4.3028

JOB |

Energies

Energy Value Units
SCF Done: -751.702968206 Eh
Zero-point correction 0.195671 Eh
Thermal correction to Energy 0.209963 Eh
Thermal correction to Enthalpy 0.210907 Eh
Thermal correction to Gibbs Free Energy 0.153931 Eh
Sum of electronic and zero-point Energies -751.507298 Eh
Sum of electronic and thermal Energies -751.493005 Eh
Sum of electronic and thermal Enthalpies -751.492061 Eh
Sum of electronic and thermal Free Energies -751.549037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4058 3.1186 0.9474 4.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1591 -93.0400 -93.6036 1.0428 1.1528 -4.3060

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