GENERAL INFO

Title: 000046549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -816.725094051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4311 -0.1958 2.3039 5.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2924 -95.2363 -96.4294 -6.6557 1.6467 -1.8394

JOB |

Energies

Energy Value Units
SCF Done: -816.725086415 Eh
Zero-point correction 0.238113 Eh
Thermal correction to Energy 0.254626 Eh
Thermal correction to Enthalpy 0.255570 Eh
Thermal correction to Gibbs Free Energy 0.192027 Eh
Sum of electronic and zero-point Energies -816.486974 Eh
Sum of electronic and thermal Energies -816.470461 Eh
Sum of electronic and thermal Enthalpies -816.469516 Eh
Sum of electronic and thermal Free Energies -816.533059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3786 -0.8698 -2.2714 5.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1338 -94.2690 -98.2165 6.8471 -2.0229 1.2153

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