GENERAL INFO

Title: 000151675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99265
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: -1006.17076601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5531 0.4211 0.7682 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0945 -122.5955 -127.1309 4.5022 4.8239 7.0936

JOB |

Energies

Energy Value Units
SCF Done: -1006.17072621 Eh
Zero-point correction 0.262394 Eh
Thermal correction to Energy 0.281220 Eh
Thermal correction to Enthalpy 0.282165 Eh
Thermal correction to Gibbs Free Energy 0.213865 Eh
Sum of electronic and zero-point Energies -1005.908332 Eh
Sum of electronic and thermal Energies -1005.889506 Eh
Sum of electronic and thermal Enthalpies -1005.888562 Eh
Sum of electronic and thermal Free Energies -1005.956861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5425 0.8134 0.3729 1.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4733 -117.4872 -132.1414 6.4641 1.9466 -0.5337

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