GENERAL INFO

Title: 000002135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.734740746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7591 1.5986 0.3315 5.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6272 -58.1964 -88.0069 -4.1728 -0.9516 -1.6994

JOB |

Energies

Energy Value Units
SCF Done: -664.734758243 Eh
Zero-point correction 0.215738 Eh
Thermal correction to Energy 0.228700 Eh
Thermal correction to Enthalpy 0.229644 Eh
Thermal correction to Gibbs Free Energy 0.176043 Eh
Sum of electronic and zero-point Energies -664.519020 Eh
Sum of electronic and thermal Energies -664.506058 Eh
Sum of electronic and thermal Enthalpies -664.505114 Eh
Sum of electronic and thermal Free Energies -664.558715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3893 1.0548 0.2738 5.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1712 -57.8133 -88.0119 -6.1669 -1.5504 -1.4447

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