GENERAL INFO

Title: 000076848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48475
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: -816.812680589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8624 2.2891 0.0008 6.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7469 -107.0613 -108.3228 17.2016 0.0028 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -816.812681510 Eh
Zero-point correction 0.238210 Eh
Thermal correction to Energy 0.254491 Eh
Thermal correction to Enthalpy 0.255435 Eh
Thermal correction to Gibbs Free Energy 0.192860 Eh
Sum of electronic and zero-point Energies -816.574472 Eh
Sum of electronic and thermal Energies -816.558191 Eh
Sum of electronic and thermal Enthalpies -816.557246 Eh
Sum of electronic and thermal Free Energies -816.619822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8482 2.3250 0.0008 6.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2647 -106.9342 -108.3228 17.0198 0.0023 0.0014

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