GENERAL INFO

Title: 000058947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3 O 5
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: -1155.15927242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9022 -7.9529 0.0243 11.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6297 -143.3879 -140.2651 30.7289 -0.0789 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1155.15926696 Eh
Zero-point correction 0.245701 Eh
Thermal correction to Energy 0.264863 Eh
Thermal correction to Enthalpy 0.265807 Eh
Thermal correction to Gibbs Free Energy 0.195159 Eh
Sum of electronic and zero-point Energies -1154.913566 Eh
Sum of electronic and thermal Energies -1154.894404 Eh
Sum of electronic and thermal Enthalpies -1154.893460 Eh
Sum of electronic and thermal Free Energies -1154.964108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7010 8.1479 0.0002 11.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0280 -144.8005 -140.2647 -31.4357 -0.0008 -0.0058

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