GENERAL INFO

Title: 000215075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127603
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: -740.744991020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7843 0.0370 -1.0803 2.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1041 -100.1924 -95.7927 9.3493 -1.7867 0.7720

JOB |

Energies

Energy Value Units
SCF Done: -740.745008850 Eh
Zero-point correction 0.229318 Eh
Thermal correction to Energy 0.244163 Eh
Thermal correction to Enthalpy 0.245107 Eh
Thermal correction to Gibbs Free Energy 0.185718 Eh
Sum of electronic and zero-point Energies -740.515691 Eh
Sum of electronic and thermal Energies -740.500846 Eh
Sum of electronic and thermal Enthalpies -740.499902 Eh
Sum of electronic and thermal Free Energies -740.559291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7669 0.0476 1.1082 2.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2227 -100.6284 -95.7830 -9.0799 -1.7146 -0.4207

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