GENERAL INFO

Title: 000244331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O
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: -829.049360951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7031 3.4615 -1.0621 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4273 -97.3341 -108.9892 5.6363 -1.4698 -3.5471

JOB |

Energies

Energy Value Units
SCF Done: -829.049375629 Eh
Zero-point correction 0.229735 Eh
Thermal correction to Energy 0.245336 Eh
Thermal correction to Enthalpy 0.246280 Eh
Thermal correction to Gibbs Free Energy 0.186931 Eh
Sum of electronic and zero-point Energies -828.819641 Eh
Sum of electronic and thermal Energies -828.804040 Eh
Sum of electronic and thermal Enthalpies -828.803095 Eh
Sum of electronic and thermal Free Energies -828.862444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8296 3.5583 0.0271 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0820 -96.6112 -109.9781 5.2334 0.0001 -0.0893

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