GENERAL INFO

Title: 000200720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.379481727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 5.7075 -0.0060 5.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3889 -80.2570 -92.7200 15.3270 -0.0099 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -664.379478750 Eh
Zero-point correction 0.201848 Eh
Thermal correction to Energy 0.214245 Eh
Thermal correction to Enthalpy 0.215189 Eh
Thermal correction to Gibbs Free Energy 0.161308 Eh
Sum of electronic and zero-point Energies -664.177631 Eh
Sum of electronic and thermal Energies -664.165234 Eh
Sum of electronic and thermal Enthalpies -664.164290 Eh
Sum of electronic and thermal Free Energies -664.218171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5146 5.7144 0.0019 5.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8837 -81.1399 -92.7200 -14.6298 -0.0023 -0.0031

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