GENERAL INFO

Title: 000053602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 1
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: -664.375585002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3824 3.1666 0.8647 10.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7316 -84.3573 -88.5497 1.1505 -8.7934 -2.8629

JOB |

Energies

Energy Value Units
SCF Done: -664.375549630 Eh
Zero-point correction 0.202397 Eh
Thermal correction to Energy 0.215566 Eh
Thermal correction to Enthalpy 0.216510 Eh
Thermal correction to Gibbs Free Energy 0.160152 Eh
Sum of electronic and zero-point Energies -664.173152 Eh
Sum of electronic and thermal Energies -664.159984 Eh
Sum of electronic and thermal Enthalpies -664.159040 Eh
Sum of electronic and thermal Free Energies -664.215398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3751 -2.7213 1.8759 10.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5533 -83.1245 -90.0394 3.6866 8.3790 1.0763

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