GENERAL INFO

Title: 000163719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -892.015680951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4885 -0.4146 0.8642 1.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5834 -106.7276 -114.2999 -1.0991 -1.2879 5.1143

JOB |

Energies

Energy Value Units
SCF Done: -892.015701389 Eh
Zero-point correction 0.243069 Eh
Thermal correction to Energy 0.260564 Eh
Thermal correction to Enthalpy 0.261508 Eh
Thermal correction to Gibbs Free Energy 0.196897 Eh
Sum of electronic and zero-point Energies -891.772633 Eh
Sum of electronic and thermal Energies -891.755138 Eh
Sum of electronic and thermal Enthalpies -891.754194 Eh
Sum of electronic and thermal Free Energies -891.818805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 -0.5557 -0.8064 1.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4824 -108.5116 -112.2358 1.5292 0.1749 -5.8934

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