GENERAL INFO

Title: 000003794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1007.31653744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8910 3.0382 0.8936 3.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9197 -123.5065 -131.9784 -20.6200 -8.8792 -2.4351

JOB |

Energies

Energy Value Units
SCF Done: -1007.31655983 Eh
Zero-point correction 0.282691 Eh
Thermal correction to Energy 0.302517 Eh
Thermal correction to Enthalpy 0.303461 Eh
Thermal correction to Gibbs Free Energy 0.233657 Eh
Sum of electronic and zero-point Energies -1007.033869 Eh
Sum of electronic and thermal Energies -1007.014043 Eh
Sum of electronic and thermal Enthalpies -1007.013099 Eh
Sum of electronic and thermal Free Energies -1007.082903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0520 -3.1096 0.2178 3.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8968 -127.5497 -130.3049 -21.0077 4.4177 3.5504

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