GENERAL INFO

Title: 000293312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O
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: -643.608173834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 -0.7170 -0.0036 3.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4321 -68.1377 -82.5330 -8.4400 -0.5244 -0.1196

JOB |

Energies

Energy Value Units
SCF Done: -643.608165765 Eh
Zero-point correction 0.208130 Eh
Thermal correction to Energy 0.221129 Eh
Thermal correction to Enthalpy 0.222073 Eh
Thermal correction to Gibbs Free Energy 0.169255 Eh
Sum of electronic and zero-point Energies -643.400036 Eh
Sum of electronic and thermal Energies -643.387037 Eh
Sum of electronic and thermal Enthalpies -643.386093 Eh
Sum of electronic and thermal Free Energies -643.438911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9546 0.5980 -0.0183 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0270 -67.4916 -82.5259 7.3264 0.4147 -0.0155

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