GENERAL INFO

Title: 000253988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157833
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: -643.544790535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8991 5.3540 0.1291 13.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4224 -79.9460 -82.3231 -7.8709 -0.2546 -0.0843

JOB |

Energies

Energy Value Units
SCF Done: -643.544794201 Eh
Zero-point correction 0.206007 Eh
Thermal correction to Energy 0.218917 Eh
Thermal correction to Enthalpy 0.219861 Eh
Thermal correction to Gibbs Free Energy 0.167400 Eh
Sum of electronic and zero-point Energies -643.338787 Eh
Sum of electronic and thermal Energies -643.325878 Eh
Sum of electronic and thermal Enthalpies -643.324933 Eh
Sum of electronic and thermal Free Energies -643.377395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8658 5.4288 0.0082 13.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0593 -80.5925 -82.3198 -9.4513 0.0055 0.0247

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