GENERAL INFO

Title: 000280992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.761871615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2276 -1.7274 -0.1479 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4152 -85.0567 -96.6560 10.9897 0.5287 0.8971

JOB |

Energies

Energy Value Units
SCF Done: -740.761864928 Eh
Zero-point correction 0.228996 Eh
Thermal correction to Energy 0.244440 Eh
Thermal correction to Enthalpy 0.245384 Eh
Thermal correction to Gibbs Free Energy 0.184127 Eh
Sum of electronic and zero-point Energies -740.532869 Eh
Sum of electronic and thermal Energies -740.517425 Eh
Sum of electronic and thermal Enthalpies -740.516481 Eh
Sum of electronic and thermal Free Energies -740.577738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2813 -1.6294 0.0122 3.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6993 -85.6684 -96.7290 11.2546 -0.0010 -0.0277

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