GENERAL INFO

Title: 000078237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1006.24325530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2076 4.1620 1.6661 5.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1851 -128.2891 -129.8076 18.0804 9.8472 0.7972

JOB |

Energies

Energy Value Units
SCF Done: -1006.24325088 Eh
Zero-point correction 0.264629 Eh
Thermal correction to Energy 0.282602 Eh
Thermal correction to Enthalpy 0.283546 Eh
Thermal correction to Gibbs Free Energy 0.219236 Eh
Sum of electronic and zero-point Energies -1005.978622 Eh
Sum of electronic and thermal Energies -1005.960649 Eh
Sum of electronic and thermal Enthalpies -1005.959705 Eh
Sum of electronic and thermal Free Energies -1006.024015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2561 4.2774 1.2194 5.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1016 -127.6949 -130.9273 18.6145 6.3942 -0.5938

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