GENERAL INFO

Title: 000094749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 3
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: -759.420963936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9662 0.6764 0.4714 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0472 -85.8505 -91.9398 -6.8971 -5.0596 6.4380

JOB |

Energies

Energy Value Units
SCF Done: -759.421011372 Eh
Zero-point correction 0.195252 Eh
Thermal correction to Energy 0.209012 Eh
Thermal correction to Enthalpy 0.209956 Eh
Thermal correction to Gibbs Free Energy 0.154213 Eh
Sum of electronic and zero-point Energies -759.225759 Eh
Sum of electronic and thermal Energies -759.211999 Eh
Sum of electronic and thermal Enthalpies -759.211055 Eh
Sum of electronic and thermal Free Energies -759.266799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9863 0.7194 0.0002 4.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6075 -81.2247 -96.0097 -7.7168 0.0616 -0.0106

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