GENERAL INFO

Title: 000004496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4898
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: -1006.06982074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4477 1.4408 -2.0593 2.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5422 -161.5086 -119.4485 23.1411 -4.6101 3.2604

JOB |

Energies

Energy Value Units
SCF Done: -1006.06981081 Eh
Zero-point correction 0.261635 Eh
Thermal correction to Energy 0.279715 Eh
Thermal correction to Enthalpy 0.280659 Eh
Thermal correction to Gibbs Free Energy 0.214846 Eh
Sum of electronic and zero-point Energies -1005.808176 Eh
Sum of electronic and thermal Energies -1005.790096 Eh
Sum of electronic and thermal Enthalpies -1005.789151 Eh
Sum of electronic and thermal Free Energies -1005.854964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7707 -1.2865 2.0660 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7724 -169.2855 -119.5994 -10.8204 3.6180 4.6943

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