GENERAL INFO

Title: 000248570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150485
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: -643.522980014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 -0.6127 -0.2459 1.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5221 -68.5398 -88.8010 12.6468 3.5165 0.7379

JOB |

Energies

Energy Value Units
SCF Done: -643.522967191 Eh
Zero-point correction 0.205772 Eh
Thermal correction to Energy 0.219810 Eh
Thermal correction to Enthalpy 0.220754 Eh
Thermal correction to Gibbs Free Energy 0.164504 Eh
Sum of electronic and zero-point Energies -643.317195 Eh
Sum of electronic and thermal Energies -643.303157 Eh
Sum of electronic and thermal Enthalpies -643.302213 Eh
Sum of electronic and thermal Free Energies -643.358463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7785 0.4172 0.1457 1.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5218 -71.0192 -88.9552 -9.0675 -0.9694 -0.6650

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