GENERAL INFO

Title: 000130150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2
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: -739.547019850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0419 -1.3354 0.8561 6.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2300 -95.4150 -107.2764 5.5139 8.4833 -3.9523

JOB |

Energies

Energy Value Units
SCF Done: -739.547020284 Eh
Zero-point correction 0.206632 Eh
Thermal correction to Energy 0.220559 Eh
Thermal correction to Enthalpy 0.221503 Eh
Thermal correction to Gibbs Free Energy 0.163584 Eh
Sum of electronic and zero-point Energies -739.340389 Eh
Sum of electronic and thermal Energies -739.326461 Eh
Sum of electronic and thermal Enthalpies -739.325517 Eh
Sum of electronic and thermal Free Energies -739.383436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2304 0.0251 0.4510 6.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1188 -107.4035 -94.3287 10.7879 -3.6525 0.9371

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